(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

C14H19FN2O4 — CID 107840511

IUPAC(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCc1cc(CNC(=O)NCC[C@H](O)C(=O)O)cc(C)c1F
InChIInChI=1S/C14H19FN2O4/c1-8-5-10(6-9(2)12(8)15)7-17-14(21)16-4-3-11(18)13(19)20/h5-6,11,18H,3-4,7H2,1-2H3,(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyDPIDGOHCSQVLTJ-NSHDSACASA-N
MW298.31 g/mol
LogP1.08
Rot. Bonds6

About (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107840511) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107840511
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCc1cc(CNC(=O)NCC[C@H](O)C(=O)O)cc(C)c1F
InChIInChI=1S/C14H19FN2O4/c1-8-5-10(6-9(2)12(8)15)7-17-14(21)16-4-3-11(18)13(19)20/h5-6,11,18H,3-4,7H2,1-2H3,(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyDPIDGOHCSQVLTJ-NSHDSACASA-N
XLogP1.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613
(2S)-4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841245
4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841243
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 114117173
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 84586646
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (CID 107840511) is (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is Cc1cc(CNC(=O)NCC[C@H](O)C(=O)O)cc(C)c1F.
What is the InChIKey of (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is DPIDGOHCSQVLTJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-8-5-10(6-9(2)12(8)15)7-17-14(21)16-4-3-11(18)13(19)20/h5-6,11,18H,3-4,7H2,1-2H3,(H,19,20)(H2,16,17,21)/t11-/m0/s1.
What are the key properties of (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).