Name: Name:2-[(ADAMANTANE-1-CARBONYL)-AMINO]-3-(1H-INDOL-3-YL)-PROPIONIC ACID
Brand: Angene
SKU: AG019O18
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2-[(ADAMANTANE-1-CARBONYL)-AMINO]-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CAS No.:

1396988-55-8

Catalog Number:

AG019O18

Molecular Formula:

C22H26N2O3

Molecular Weight:

366.4534

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Product Description

Catalog Number:

AG019O18

Chemical Name:

2-[(ADAMANTANE-1-CARBONYL)-AMINO]-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CAS Number:

1396988-55-8

Molecular Formula:

C22H26N2O3

Molecular Weight:

366.4534

MDL Number:

MFCD00266038

IUPAC Name:

2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid

InChI:

InChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)

InChI Key:

IIFQMULVPXMHCV-UHFFFAOYSA-N

SMILES:

OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C12CC3CC(C2)CC(C1)C3

Properties

Complexity:

577

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

366.194g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

366.461g/mol

Monoisotopic Mass:

366.194g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

82.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.2

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101

Properties