(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide

C14H19Cl2N3O2S — CID 2161581

IUPAC(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2S/c1-22-7-5-12(19-14(17)21)13(20)18-6-4-9-2-3-10(15)8-11(9)16/h2-3,8,12H,4-7H2,1H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1
InChIKeyGMYRAWDJINRXPT-LBPRGKRZSA-N
MW364.30 g/mol
LogP2.44
Rot. Bonds8

About (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 2161581) has the molecular formula C14H19Cl2N3O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID2161581
Molecular FormulaC14H19Cl2N3O2S
Molecular Weight364.30 g/mol
Exact Mass363.06
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2S/c1-22-7-5-12(19-14(17)21)13(20)18-6-4-9-2-3-10(15)8-11(9)16/h2-3,8,12H,4-7H2,1H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1
InChIKeyGMYRAWDJINRXPT-LBPRGKRZSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55802358
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]butanediamide
CID 60847585
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
2-(carbamoylamino)-4-methylsulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 64546065
2-[(2,5-dichlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 43017438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide (CID 2161581) is (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is GMYRAWDJINRXPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2S/c1-22-7-5-12(19-14(17)21)13(20)18-6-4-9-2-3-10(15)8-11(9)16/h2-3,8,12H,4-7H2,1H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 364.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 2161581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).