methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

C19H27ClN2O5 — CID 23377339

IUPACmethyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1
InChIKeyDBXFMOWZRXXBRN-WBVHZDCISA-N
MW398.89 g/mol
LogP3.22
Rot. Bonds8

About methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 23377339) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
PubChem CID23377339
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1
InChIKeyDBXFMOWZRXXBRN-WBVHZDCISA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]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

methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 59909576
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
propan-2-yl N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856211
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CID 6914821
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15215908
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 141365835
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 3718522

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate (CID 23377339) is methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate is COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is DBXFMOWZRXXBRN-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 398.89 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 23377339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).