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

C21H20N4O5 — CID 141429944

IUPAC(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)O
InChIInChI=1S/C21H20N4O5/c1-11(21(27)28)22-20(26)17-10-15-14-4-2-3-5-16(14)23-19(15)18(24-17)12-6-8-13(9-7-12)25(29)30/h2-9,11,17-18,23-24H,10H2,1H3,(H,22,26)(H,27,28)/t11-,17-,18+/m0/s1
InChIKeyVYXUIEJFRKXNMF-FJNPEDAXSA-N
MW408.41 g/mol
LogP2.27
Rot. Bonds5

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

(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid (PubChem CID 141429944) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 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]propanoic 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]propanoic acid
PubChem CID141429944
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)O
InChIInChI=1S/C21H20N4O5/c1-11(21(27)28)22-20(26)17-10-15-14-4-2-3-5-16(14)23-19(15)18(24-17)12-6-8-13(9-7-12)25(29)30/h2-9,11,17-18,23-24H,10H2,1H3,(H,22,26)(H,27,28)/t11-,17-,18+/m0/s1
InChIKeyVYXUIEJFRKXNMF-FJNPEDAXSA-N
XLogP2.27
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.27
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'}

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Related Compounds

(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
(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
(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 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3312250
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
(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
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529

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]propanoic 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]propanoic acid (CID 141429944) is (2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic 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]propanoic 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]propanoic acid is C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)O.
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]propanoic acid?
The InChIKey is VYXUIEJFRKXNMF-FJNPEDAXSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-11(21(27)28)22-20(26)17-10-15-14-4-2-3-5-16(14)23-19(15)18(24-17)12-6-8-13(9-7-12)25(29)30/h2-9,11,17-18,23-24H,10H2,1H3,(H,22,26)(H,27,28)/t11-,17-,18+/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]propanoic acid?
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.27, 5 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]propanoic acid is sourced from PubChem (CID 141429944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).