(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid

C24H34N2O10S — CID 174345113

IUPAC(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C(=O)CCC(C)C(CS(=O)(=O)O)C(C)=O)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C24H34N2O10S/c1-14(2)12-20(22(29)30)26(24(32)25-18-9-7-17(8-10-18)23(31)36-5)21(28)11-6-15(3)19(16(4)27)13-37(33,34)35/h7-10,14-15,19-20H,6,11-13H2,1-5H3,(H,25,32)(H,29,30)(H,33,34,35)/t15?,19?,20-/m0/s1
InChIKeyNPCPZMITKFFLPH-OAAAQFAESA-N
MW542.61 g/mol
LogP2.84
Rot. Bonds13

About (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid

(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid (PubChem CID 174345113) has the molecular formula C24H34N2O10S and a molecular weight of 542.61 g/mol. Its IUPAC name is (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid
PubChem CID174345113
Molecular FormulaC24H34N2O10S
Molecular Weight542.61 g/mol
Exact Mass542.19
IUPAC Name(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)N(C(=O)CCC(C)C(CS(=O)(=O)O)C(C)=O)[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C24H34N2O10S/c1-14(2)12-20(22(29)30)26(24(32)25-18-9-7-17(8-10-18)23(31)36-5)21(28)11-6-15(3)19(16(4)27)13-37(33,34)35/h7-10,14-15,19-20H,6,11-13H2,1-5H3,(H,25,32)(H,29,30)(H,33,34,35)/t15?,19?,20-/m0/s1
InChIKeyNPCPZMITKFFLPH-OAAAQFAESA-N
XLogP2.84
TPSA184.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic 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)-2-[(4-methoxycarbonylphenyl)carbamoyl-[7-[(2-methylpropan-2-yl)oxy]-7-oxohept-4-enoyl]amino]-4-methylpentanoic acid
CID 174345458
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
methyl 4-[[2-[acetyl(2-methylpropyl)amino]acetyl]amino]benzoate
CID 113158958
(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
CID 92695591
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid (CID 174345113) is (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid is COC(=O)c1ccc(NC(=O)N(C(=O)CCC(C)C(CS(=O)(=O)O)C(C)=O)[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NPCPZMITKFFLPH-OAAAQFAESA-N. The full InChI is InChI=1S/C24H34N2O10S/c1-14(2)12-20(22(29)30)26(24(32)25-18-9-7-17(8-10-18)23(31)36-5)21(28)11-6-15(3)19(16(4)27)13-37(33,34)35/h7-10,14-15,19-20H,6,11-13H2,1-5H3,(H,25,32)(H,29,30)(H,33,34,35)/t15?,19?,20-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid has a molecular weight of 542.61 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxycarbonylphenyl)carbamoyl-[4-methyl-6-oxo-5-(sulfomethyl)heptanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 174345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).