2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid

C21H26N2O6S — CID 162807181

IUPAC2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(C(=O)O)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-16-10-12-18(13-11-16)30(27,28)22-14-6-9-19(20(24)25)23(2)21(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19,22H,6,9,14-15H2,1-2H3,(H,24,25)
InChIKeySLWIADLDBVNVCL-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.78
Rot. Bonds10

About 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid

2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid (PubChem CID 162807181) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
PubChem CID162807181
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(C(=O)O)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-16-10-12-18(13-11-16)30(27,28)22-14-6-9-19(20(24)25)23(2)21(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19,22H,6,9,14-15H2,1-2H3,(H,24,25)
InChIKeySLWIADLDBVNVCL-UHFFFAOYSA-N
XLogP2.78
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide
CID 10894293
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid (CID 162807181) is 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid is Cc1ccc(S(=O)(=O)NCCCC(C(=O)O)N(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is SLWIADLDBVNVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-16-10-12-18(13-11-16)30(27,28)22-14-6-9-19(20(24)25)23(2)21(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19,22H,6,9,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 434.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 162807181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).