methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride

C13H19ClN2O3 — CID 119274310

IUPACmethyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CCN)c1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,16);1H
InChIKeyVPMUTNBFFMCEGX-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride

methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride (PubChem CID 119274310) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
PubChem CID119274310
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CCN)c1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,16);1H
InChIKeyVPMUTNBFFMCEGX-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride (CID 119274310) is methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride is COC(=O)CC(NC(=O)CCN)c1ccccc1.Cl.
What is the InChIKey of methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride?
The InChIKey is VPMUTNBFFMCEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,16);1H.
What are the key properties of methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride?
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 119274310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).