(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C13H16ClFN2O3 — CID 62533440

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-10(15)9(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyJGRCTJLKAKDPSJ-NSHDSACASA-N
MW302.73 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 62533440) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID62533440
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-10(15)9(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyJGRCTJLKAKDPSJ-NSHDSACASA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 62533440) is (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is JGRCTJLKAKDPSJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-10(15)9(14)5-8/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-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 62533440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).