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

C23H30N2O5S — CID 127044652

IUPAC(2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O5S/c1-2-3-4-8-17-24-22(26)16-15-21(23(27)28)25-31(29,30)20-13-11-19(12-14-20)18-9-6-5-7-10-18/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyQASGJNZOZYCBGQ-NRFANRHFSA-N
MW446.57 g/mol
LogP3.56
Rot. Bonds13

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

(2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044652) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044652
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O5S/c1-2-3-4-8-17-24-22(26)16-15-21(23(27)28)25-31(29,30)20-13-11-19(12-14-20)18-9-6-5-7-10-18/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyQASGJNZOZYCBGQ-NRFANRHFSA-N
XLogP3.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044652) is (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is QASGJNZOZYCBGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-2-3-4-8-17-24-22(26)16-15-21(23(27)28)25-31(29,30)20-13-11-19(12-14-20)18-9-6-5-7-10-18/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 446.57 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(hexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).