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

C13H16F2N2O3 — CID 62227773

IUPAC(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyABKNKMFLQCMKGM-NSHDSACASA-N
MW286.28 g/mol
LogP1.87
Rot. Bonds5

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

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 62227773) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID62227773
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyABKNKMFLQCMKGM-NSHDSACASA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-chloro-N-[(2,4-difluorophenyl)methylcarbamoyl]propanamide
CID 62228150
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 62227773) is (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is ABKNKMFLQCMKGM-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 62227773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).