(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid

C29H31N5O8S — CID 70062744

IUPAC(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)N(C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)c2ccccc2C)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31N5O8S/c1-19-7-5-6-10-24(19)43(40,41)33-23(27(37)38)17-20-11-13-22(14-12-20)32-25(35)15-16-26(36)34(28(30)31)29(39)42-18-21-8-3-2-4-9-21/h2-14,23,33H,15-18H2,1H3,(H3,30,31)(H,32,35)(H,37,38)/t23-/m0/s1
InChIKeyZRLZSFPGQSEFCH-QHCPKHFHSA-N
MW609.66 g/mol
LogP2.75
Rot. Bonds12

About (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 70062744) has the molecular formula C29H31N5O8S and a molecular weight of 609.66 g/mol. Its IUPAC name is (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid
PubChem CID70062744
Molecular FormulaC29H31N5O8S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)N(C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)c2ccccc2C)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31N5O8S/c1-19-7-5-6-10-24(19)43(40,41)33-23(27(37)38)17-20-11-13-22(14-12-20)32-25(35)15-16-26(36)34(28(30)31)29(39)42-18-21-8-3-2-4-9-21/h2-14,23,33H,15-18H2,1H3,(H3,30,31)(H,32,35)(H,37,38)/t23-/m0/s1
InChIKeyZRLZSFPGQSEFCH-QHCPKHFHSA-N
XLogP2.75
TPSA209.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
CID 175269810
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid (CID 70062744) is (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)N(C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)c2ccccc2C)C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ZRLZSFPGQSEFCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N5O8S/c1-19-7-5-6-10-24(19)43(40,41)33-23(27(37)38)17-20-11-13-22(14-12-20)32-25(35)15-16-26(36)34(28(30)31)29(39)42-18-21-8-3-2-4-9-21/h2-14,23,33H,15-18H2,1H3,(H3,30,31)(H,32,35)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 609.66 g/mol, XLogP of 2.75, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70062744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).