(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H17FN2O3 — CID 945434

IUPAC(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyVRPMCSFGXKOOOO-NSHDSACASA-N
MW268.29 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 945434) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID945434
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyVRPMCSFGXKOOOO-NSHDSACASA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(Anilinocarbonyl)amino]acetic acid
CID 230718
1-(Phenylcarbamoyl)proline
CID 2946785
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
N-(phenylcarbamothioyl)valine
CID 3724093
n-(((2-Methylphenyl)amino)carbonyl)glycine
CID 303776
1-[(4-Fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 651715
4-[(Anilinocarbonyl)amino]butanoic acid
CID 3527272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 945434) is (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VRPMCSFGXKOOOO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 945434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).