(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid

C26H27N3O5S — CID 67912476

IUPAC(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C26H27N3O5S/c1-17(2)13-23(29-35(33,34)22-12-11-20-5-3-4-6-21(20)15-22)25(30)28-24(26(31)32)14-18-7-9-19(16-27)10-8-18/h3-12,15,17,23-24,29H,13-14H2,1-2H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1
InChIKeyOJKGTWZYJHIOGF-ZEQRLZLVSA-N
MW493.59 g/mol
LogP3.22
Rot. Bonds10

About (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid

(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid (PubChem CID 67912476) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
PubChem CID67912476
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C26H27N3O5S/c1-17(2)13-23(29-35(33,34)22-12-11-20-5-3-4-6-21(20)15-22)25(30)28-24(26(31)32)14-18-7-9-19(16-27)10-8-18/h3-12,15,17,23-24,29H,13-14H2,1-2H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1
InChIKeyOJKGTWZYJHIOGF-ZEQRLZLVSA-N
XLogP3.22
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 70246960
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid (CID 67912476) is (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid?
The InChIKey is OJKGTWZYJHIOGF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(2)13-23(29-35(33,34)22-12-11-20-5-3-4-6-21(20)15-22)25(30)28-24(26(31)32)14-18-7-9-19(16-27)10-8-18/h3-12,15,17,23-24,29H,13-14H2,1-2H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid?
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 493.59 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 67912476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).