(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C21H26N2O5S — CID 127044649

IUPAC(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-15(2)14-22-20(24)13-12-19(21(25)26)23-29(27,28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19,23H,12-14H2,1-2H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyAVCNNANJOCHIKF-IBGZPJMESA-N
MW418.52 g/mol
LogP2.64
Rot. Bonds10

About (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044649) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044649
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-15(2)14-22-20(24)13-12-19(21(25)26)23-29(27,28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19,23H,12-14H2,1-2H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyAVCNNANJOCHIKF-IBGZPJMESA-N
XLogP2.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic 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

2-[(4-Phenylphenyl)sulfonylamino]pentanedioic acid
CID 644601
BOC-piperidinyl glycine derivative, 32
CID 44143594
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
CID 513412
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(phenethylcarbamoylamino)hexanoic acid
CID 513717
BOC-piperidinyl glycine derivative, 33
CID 44143595
(2R)-2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
CID 7257957
2-[1-(2-Methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid
CID 10098250

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044649) is (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is AVCNNANJOCHIKF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)14-22-20(24)13-12-19(21(25)26)23-29(27,28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19,23H,12-14H2,1-2H3,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 418.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).