(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid

C13H14ClFN2O4 — CID 28831940

IUPAC(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c14-8-2-1-3-9(15)7(8)6-12(19)17-10(13(20)21)4-5-11(16)18/h1-3,10H,4-6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyLWNCFEPQGNYAFP-JTQLQIEISA-N
MW316.72 g/mol
LogP0.86
Rot. Bonds7

About (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 28831940) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid
PubChem CID28831940
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClFN2O4/c14-8-2-1-3-9(15)7(8)6-12(19)17-10(13(20)21)4-5-11(16)18/h1-3,10H,4-6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyLWNCFEPQGNYAFP-JTQLQIEISA-N
XLogP0.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylacetylglutamine
CID 92258
Phe-Gln
CID 11779156
N(2)-phenylacetylglutamine
CID 306137
Sodium phenylacetyl glutamine
CID 23663405
N(2)-phenylacetyl-L-glutaminate
CID 25200515
(S)-2-(2-Chloro-6-fluoro-benzoylamino)-succinamic acid
CID 9838903
4-Carbamoyl-2-[(4-chlorophenyl)formamido]butanoic acid
CID 3735034
Phenylbutyrylglutamine
CID 9943917
4-Phenylbutyrylglutamine
CID 28939663
methyl N-[(2-chloro-6-fluorophenyl)acetyl]glycinate
CID 1241670
(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 16059488
N-Acetyl-4-chlorophenylalanine
CID 602662

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid (CID 28831940) is (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is LWNCFEPQGNYAFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-8-2-1-3-9(15)7(8)6-12(19)17-10(13(20)21)4-5-11(16)18/h1-3,10H,4-6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 316.72 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 28831940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).