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

C22H28N2O5S — CID 127044651

IUPAC(2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O5S/c1-2-3-7-16-23-21(25)15-14-20(22(26)27)24-30(28,29)19-12-10-18(11-13-19)17-8-5-4-6-9-17/h4-6,8-13,20,24H,2-3,7,14-16H2,1H3,(H,23,25)(H,26,27)/t20-/m0/s1
InChIKeyYDZNXFWUNLRONX-FQEVSTJZSA-N
MW432.54 g/mol
LogP3.17
Rot. Bonds12

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

(2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044651) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044651
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O5S/c1-2-3-7-16-23-21(25)15-14-20(22(26)27)24-30(28,29)19-12-10-18(11-13-19)17-8-5-4-6-9-17/h4-6,8-13,20,24H,2-3,7,14-16H2,1H3,(H,23,25)(H,26,27)/t20-/m0/s1
InChIKeyYDZNXFWUNLRONX-FQEVSTJZSA-N
XLogP3.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.17
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-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044651) is (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is YDZNXFWUNLRONX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-2-3-7-16-23-21(25)15-14-20(22(26)27)24-30(28,29)19-12-10-18(11-13-19)17-8-5-4-6-9-17/h4-6,8-13,20,24H,2-3,7,14-16H2,1H3,(H,23,25)(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 432.54 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-5-(pentylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).