(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C23H30N2O3 — CID 89128188

IUPAC(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)12-20(23(27)28-21-11-10-16(3)13-17(21)4)25-22(26)19(24)14-18-8-6-5-7-9-18/h5-11,13,15,19-20H,12,14,24H2,1-4H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyLAPZGMBSSYPDPX-PMACEKPBSA-N
MW382.50 g/mol
LogP3.31
Rot. Bonds8

About (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 89128188) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID89128188
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)12-20(23(27)28-21-11-10-16(3)13-17(21)4)25-22(26)19(24)14-18-8-6-5-7-9-18/h5-11,13,15,19-20H,12,14,24H2,1-4H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyLAPZGMBSSYPDPX-PMACEKPBSA-N
XLogP3.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate 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

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272993
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 10168891
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 89128188) is (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is Cc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is LAPZGMBSSYPDPX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)12-20(23(27)28-21-11-10-16(3)13-17(21)4)25-22(26)19(24)14-18-8-6-5-7-9-18/h5-11,13,15,19-20H,12,14,24H2,1-4H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 382.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 89128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).