(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid

C16H21FN2O4 — CID 170916547

IUPAC(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)c1ccc(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O4/c1-9(2)11-4-3-10(7-12(11)17)8-15(21)19-13(16(22)23)5-6-14(18)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyLCDOXNLAKYODNM-ZDUSSCGKSA-N
MW324.35 g/mol
LogP1.33
Rot. Bonds8

About (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 170916547) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid
PubChem CID170916547
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)c1ccc(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O4/c1-9(2)11-4-3-10(7-12(11)17)8-15(21)19-13(16(22)23)5-6-14(18)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t13-/m0/s1
InChIKeyLCDOXNLAKYODNM-ZDUSSCGKSA-N
XLogP1.33
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

CID 68604008
CID 68604008
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
(2S)-2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107564593
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101287
(2S)-5-amino-2-[[2-(2-fluorophenoxy)acetyl]amino]-5-oxopentanoic acid
CID 61145013

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid (CID 170916547) is (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid is CC(C)c1ccc(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1F.
What is the InChIKey of (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is LCDOXNLAKYODNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-9(2)11-4-3-10(7-12(11)17)8-15(21)19-13(16(22)23)5-6-14(18)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 324.35 g/mol, XLogP of 1.33, 8 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-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170916547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).