(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19FN2O3 — CID 61196510

IUPAC(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(F)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H19FN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-9(3)4-5-10(11)15/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyXZLJYGIMIYXDPD-LBPRGKRZSA-N
MW282.31 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61196510) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61196510
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(F)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H19FN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-9(3)4-5-10(11)15/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyXZLJYGIMIYXDPD-LBPRGKRZSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
1-(1-cyclopropylethyl)-3-(2-fluoro-5-methylphenyl)urea
CID 47133216
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 61196510) is (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1ccc(F)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is XZLJYGIMIYXDPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-9(3)4-5-10(11)15/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).