(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

C23H24N4O5S — CID 141429942

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)O
InChIInChI=1S/C23H24N4O5S/c1-33-11-10-18(23(29)30)26-22(28)19-12-16-15-4-2-3-5-17(15)24-21(16)20(25-19)13-6-8-14(9-7-13)27(31)32/h2-9,18-20,24-25H,10-12H2,1H3,(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1
InChIKeyQYVCMULBNYOJLP-SLFFLAALSA-N
MW468.54 g/mol
LogP3.00
Rot. Bonds8

About (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

(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 (PubChem CID 141429942) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141429942
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)O
InChIInChI=1S/C23H24N4O5S/c1-33-11-10-18(23(29)30)26-22(28)19-12-16-15-4-2-3-5-17(15)24-21(16)20(25-19)13-6-8-14(9-7-13)27(31)32/h2-9,18-20,24-25H,10-12H2,1H3,(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1
InChIKeyQYVCMULBNYOJLP-SLFFLAALSA-N
XLogP3.00
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-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 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3312250
methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10098389
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[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)-4-methylsulfanyl-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanoic acid?
The InChIKey is QYVCMULBNYOJLP-SLFFLAALSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-33-11-10-18(23(29)30)26-22(28)19-12-16-15-4-2-3-5-17(15)24-21(16)20(25-19)13-6-8-14(9-7-13)27(31)32/h2-9,18-20,24-25H,10-12H2,1H3,(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.54 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141429942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).