(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide

C12H15ClFN3O2 — CID 2426812

IUPAC(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyZFOMMOWEFCHKBW-JTQLQIEISA-N
MW287.72 g/mol
LogP2.11
Rot. Bonds4

About (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide

(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide (PubChem CID 2426812) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
PubChem CID2426812
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyZFOMMOWEFCHKBW-JTQLQIEISA-N
XLogP2.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
2-(carbamoylamino)-N-(5-chloro-2-fluorophenyl)-3-methylbutanamide
CID 42906469
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2-(carbamoylamino)-3-methyl-N-naphthalen-2-ylbutanamide
CID 4637022
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide (CID 2426812) is (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The InChIKey is ZFOMMOWEFCHKBW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide has a molecular weight of 287.72 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 2426812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).