(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide

C13H17F2N3O2 — CID 119059639

IUPAC(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)c(F)c1)C(N)=O
InChIInChI=1S/C13H17F2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1
InChIKeyATJCJZGCYSNEFK-NSHDSACASA-N
MW285.29 g/mol
LogP1.27
Rot. Bonds5

About (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide

(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide (PubChem CID 119059639) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
PubChem CID119059639
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)c(F)c1)C(N)=O
InChIInChI=1S/C13H17F2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1
InChIKeyATJCJZGCYSNEFK-NSHDSACASA-N
XLogP1.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
(2S)-2-[(2,5-dichlorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 122563064
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
2-cyclopropyl-2-[(3,4-difluorophenyl)methylcarbamoylamino]acetic acid
CID 62711747
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 111751026
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide (CID 119059639) is (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)NCc1ccc(F)c(F)c1)C(N)=O.
What is the InChIKey of (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide?
The InChIKey is ATJCJZGCYSNEFK-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-7(2)11(12(16)19)18-13(20)17-6-8-3-4-9(14)10(15)5-8/h3-5,7,11H,6H2,1-2H3,(H2,16,19)(H2,17,18,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide?
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide has a molecular weight of 285.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 119059639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).