2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid

C21H24FNO4 — CID 22143906

IUPAC2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-14(2)13-19(20(24)25)23(21(26)27)12-11-15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,14,19H,11-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJWUPYNMLYDDFRQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.51
Rot. Bonds8

About 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143906) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143906
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-14(2)13-19(20(24)25)23(21(26)27)12-11-15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,14,19H,11-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJWUPYNMLYDDFRQ-UHFFFAOYSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Nateglinide
CID 5311309
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
ent-Nateglinide
CID 60026
2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}-3-methylbutanoic acid
CID 501058
2-[3-[(4-Methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 3122021
(2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 155522403
2-(Cyclohexanecarbonylamino)-3-(4-methylphenyl)propanoic acid
CID 44601505
N,N-dibenzylleucine
CID 3471489
(S)-3-Biphenyl-4-yl-2-[(S)-2-((S)-1-carboxy-ethylamino)-3-methyl-butyrylamino]-propionic acid
CID 44324830
(S)-3-Biphenyl-4-yl-2-[(S)-2-((S)-1-carboxy-ethylamino)-3-methyl-pentanoylamino]-propionic acid
CID 44324831
(S)-3-Biphenyl-4-yl-2-[(S)-2-(carboxymethyl-amino)-3-methyl-pentanoylamino]-propionic acid
CID 44325102
(2R,4S)-2-methyl-4-(oxaloamino)-5-(4-phenylphenyl)pentanoic acid
CID 89522599

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid (CID 22143906) is 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is JWUPYNMLYDDFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-14(2)13-19(20(24)25)23(21(26)27)12-11-15-3-5-16(6-4-15)17-7-9-18(22)10-8-17/h3-10,14,19H,11-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 373.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).