(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid

C27H24N4O5 — CID 141429938

IUPAC(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C27H24N4O5/c32-26(30-23(27(33)34)14-16-6-2-1-3-7-16)22-15-20-19-8-4-5-9-21(19)28-25(20)24(29-22)17-10-12-18(13-11-17)31(35)36/h1-13,22-24,28-29H,14-15H2,(H,30,32)(H,33,34)/t22-,23-,24+/m0/s1
InChIKeyUKHPQSNHHQGZLT-KMDXXIMOSA-N
MW484.51 g/mol
LogP3.49
Rot. Bonds7

About (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 141429938) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID141429938
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C27H24N4O5/c32-26(30-23(27(33)34)14-16-6-2-1-3-7-16)22-15-20-19-8-4-5-9-21(19)28-25(20)24(29-22)17-10-12-18(13-11-17)31(35)36/h1-13,22-24,28-29H,14-15H2,(H,30,32)(H,33,34)/t22-,23-,24+/m0/s1
InChIKeyUKHPQSNHHQGZLT-KMDXXIMOSA-N
XLogP3.49
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanoic acid
CID 141429942
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
CID 141429944
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10098389
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 10392281
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 141429938) is (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UKHPQSNHHQGZLT-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H24N4O5/c32-26(30-23(27(33)34)14-16-6-2-1-3-7-16)22-15-20-19-8-4-5-9-21(19)28-25(20)24(29-22)17-10-12-18(13-11-17)31(35)36/h1-13,22-24,28-29H,14-15H2,(H,30,32)(H,33,34)/t22-,23-,24+/m0/s1.
What are the key properties of (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 484.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 141429938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).