(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid

C14H17ClFNO3 — CID 119361641

IUPAC(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(16)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyXTTFHMGJWAFEDO-LBPRGKRZSA-N
MW301.75 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119361641) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119361641
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(16)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyXTTFHMGJWAFEDO-LBPRGKRZSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid (CID 119361641) is (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is XTTFHMGJWAFEDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(16)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 301.75 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).