(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid

C21H24FNO4 — CID 132552080

IUPAC(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-14(2)19(21(25)26)23-20(24)18(12-15-8-10-17(22)11-9-15)27-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyAMFRKYZBULOMPX-OALUTQOASA-N
MW373.42 g/mol
LogP3.18
Rot. Bonds9

About (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 132552080) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID132552080
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-14(2)19(21(25)26)23-20(24)18(12-15-8-10-17(22)11-9-15)27-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyAMFRKYZBULOMPX-OALUTQOASA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 158544493
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 126748608
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921466
(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
2-phenylmethoxybutanoic acid
CID 11816388
(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid (CID 132552080) is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AMFRKYZBULOMPX-OALUTQOASA-N. The full InChI is InChI=1S/C21H24FNO4/c1-14(2)19(21(25)26)23-20(24)18(12-15-8-10-17(22)11-9-15)27-13-16-6-4-3-5-7-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 373.42 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 132552080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).