methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate

C15H20N2O4 — CID 101427292

IUPACmethyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)CCNC(C)=O)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-11(18)16-9-8-14(19)17-13(10-15(20)21-2)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyIGHYTBQBWWFRHX-CYBMUJFWSA-N
MW292.34 g/mol
LogP0.93
Rot. Bonds7

About methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate

methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate (PubChem CID 101427292) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
PubChem CID101427292
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)CCNC(C)=O)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-11(18)16-9-8-14(19)17-13(10-15(20)21-2)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyIGHYTBQBWWFRHX-CYBMUJFWSA-N
XLogP0.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 56515220
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl 3-[[2-(4-acetylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 46637572

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate (CID 101427292) is methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)CCNC(C)=O)c1ccccc1.
What is the InChIKey of methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate?
The InChIKey is IGHYTBQBWWFRHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)16-9-8-14(19)17-13(10-15(20)21-2)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate?
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate has a molecular weight of 292.34 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 101427292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).