(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide

C12H15F2N3O2 — CID 9210236

IUPAC(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyNBGZMWHLPASXBH-JTQLQIEISA-N
MW271.27 g/mol
LogP1.60
Rot. Bonds4

About (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide

(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide (PubChem CID 9210236) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
PubChem CID9210236
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyNBGZMWHLPASXBH-JTQLQIEISA-N
XLogP1.60
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
2-(carbamoylamino)-3-methyl-N-naphthalen-2-ylbutanamide
CID 4637022
2-(carbamoylamino)-N-(5-chloro-2-fluorophenyl)-3-methylbutanamide
CID 42906469
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
(2S)-2-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30904982
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
CID 43358520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide (CID 9210236) is (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide?
The InChIKey is NBGZMWHLPASXBH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-6(2)10(17-12(15)19)11(18)16-7-3-4-8(13)9(14)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-(3,4-difluorophenyl)-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide has a molecular weight of 271.27 g/mol, XLogP of 1.60, 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-(3,4-difluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 9210236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).