(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid

C22H25FN2O4 — CID 9406045

IUPAC(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H25FN2O4/c1-13(2)20(25-21(28)16-8-10-17(23)11-9-16)22(29)24-18(12-19(26)27)15-6-4-14(3)5-7-15/h4-11,13,18,20H,12H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t18-,20+/m0/s1
InChIKeyZIEVPUHKYHSUTC-AZUAARDMSA-N
MW400.45 g/mol
LogP3.22
Rot. Bonds8

About (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 9406045) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID9406045
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H25FN2O4/c1-13(2)20(25-21(28)16-8-10-17(23)11-9-16)22(29)24-18(12-19(26)27)15-6-4-14(3)5-7-15/h4-11,13,18,20H,12H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t18-,20+/m0/s1
InChIKeyZIEVPUHKYHSUTC-AZUAARDMSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic 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

(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate
CID 9406044
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18282748
N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 75130560
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
4-methyl-N-[(2S)-3-methyl-1-(5-methylhexan-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 55944241
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513080

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 9406045) is (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is ZIEVPUHKYHSUTC-AZUAARDMSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-13(2)20(25-21(28)16-8-10-17(23)11-9-16)22(29)24-18(12-19(26)27)15-6-4-14(3)5-7-15/h4-11,13,18,20H,12H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t18-,20+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 9406045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).