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

C22H24FN2O4- — CID 9406044

IUPAC(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate
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)/p-1/t18-,20+/m0/s1
InChIKeyZIEVPUHKYHSUTC-AZUAARDMSA-M
MW399.44 g/mol
LogP1.89
Rot. Bonds8

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

(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 9406044) has the molecular formula C22H24FN2O4- and a molecular weight of 399.44 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID9406044
Molecular FormulaC22H24FN2O4-
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate
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)/p-1/t18-,20+/m0/s1
InChIKeyZIEVPUHKYHSUTC-AZUAARDMSA-M
XLogP1.89
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate 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)propanoic acid
CID 9406045
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
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
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
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-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 8008521
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate (CID 9406044) is (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate 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)propanoate?
The InChIKey is ZIEVPUHKYHSUTC-AZUAARDMSA-M. 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)/p-1/t18-,20+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate?
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 399.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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)propanoate is sourced from PubChem (CID 9406044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).