(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide

C13H18ClN3O2S — CID 2400618

IUPAC(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19)/t11-/m1/s1
InChIKeyPVUWNZZHSJMWKF-LLVKDONJSA-N
MW315.83 g/mol
LogP1.75
Rot. Bonds7

About (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide

(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 2400618) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID2400618
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19)/t11-/m1/s1
InChIKeyPVUWNZZHSJMWKF-LLVKDONJSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 91640187
(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
CID 94334485
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 2161581
2-(carbamoylamino)-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55802358
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579693
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide (CID 2400618) is (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@@H](NC(N)=O)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is PVUWNZZHSJMWKF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20-6-5-11(17-13(15)19)12(18)16-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,16,18)(H3,15,17,19)/t11-/m1/s1.
What are the key properties of (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide?
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 315.83 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 2400618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).