(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide

C13H18ClN3O3S — CID 2098066

IUPAC(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-20-11-4-3-8(7-9(11)14)16-12(18)10(5-6-21-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m1/s1
InChIKeyOQJWHXHDIDANTP-SNVBAGLBSA-N
MW331.83 g/mol
LogP2.08
Rot. Bonds7

About (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide

(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 2098066) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID2098066
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-20-11-4-3-8(7-9(11)14)16-12(18)10(5-6-21-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m1/s1
InChIKeyOQJWHXHDIDANTP-SNVBAGLBSA-N
XLogP2.08
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
methyl (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2016178
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide (CID 2098066) is (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide is COc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1Cl.
What is the InChIKey of (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is OQJWHXHDIDANTP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-20-11-4-3-8(7-9(11)14)16-12(18)10(5-6-21-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m1/s1.
What are the key properties of (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide?
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 331.83 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2098066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).