(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

C24H21N3O5 — CID 141093615

IUPAC(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCc1nc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H21N3O5/c1-14-22-17(16-9-5-6-10-18(16)26-22)11-19(25-14)23(30)27-20(12-21(28)29)24(31)32-13-15-7-3-2-4-8-15/h2-11,20,26H,12-13H2,1H3,(H,27,30)(H,28,29)/t20-/m0/s1
InChIKeyLEQHOTYQZYJIFR-FQEVSTJZSA-N
MW431.45 g/mol
LogP3.34
Rot. Bonds7

About (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 141093615) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID141093615
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCc1nc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H21N3O5/c1-14-22-17(16-9-5-6-10-18(16)26-22)11-19(25-14)23(30)27-20(12-21(28)29)24(31)32-13-15-7-3-2-4-8-15/h2-11,20,26H,12-13H2,1H3,(H,27,30)(H,28,29)/t20-/m0/s1
InChIKeyLEQHOTYQZYJIFR-FQEVSTJZSA-N
XLogP3.34
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
CID 57403192
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266926
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217109
benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
CID 141266925
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
N-hydroxy-4-[[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]methyl]benzamide
CID 86342534
benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266905

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 141093615) is (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is Cc1nc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is LEQHOTYQZYJIFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-22-17(16-9-5-6-10-18(16)26-22)11-19(25-14)23(30)27-20(12-21(28)29)24(31)32-13-15-7-3-2-4-8-15/h2-11,20,26H,12-13H2,1H3,(H,27,30)(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 431.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 141093615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).