(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H14ClN3O3S — CID 104910469

IUPAC(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-21-5-4-10(12(18)19)16-13(20)17-11-6-8(7-15)2-3-9(11)14/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyNKURGEXOXRGIRN-SNVBAGLBSA-N
MW327.79 g/mol
LogP2.54
Rot. Bonds6

About (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910469) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910469
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-21-5-4-10(12(18)19)16-13(20)17-11-6-8(7-15)2-3-9(11)14/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyNKURGEXOXRGIRN-SNVBAGLBSA-N
XLogP2.54
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
2-(2-chloro-5-cyanoanilino)pentanoic acid
CID 83041858
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910469) is (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Nc1cc(C#N)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NKURGEXOXRGIRN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-21-5-4-10(12(18)19)16-13(20)17-11-6-8(7-15)2-3-9(11)14/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 327.79 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).