methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate

C13H18N2O3 — CID 119695221

IUPACmethyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
SMILESCNCC(=O)NC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-9-12(16)15-11(8-13(17)18-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyJSSCKSKVODGMDA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.63
Rot. Bonds6

About methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate

methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate (PubChem CID 119695221) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
PubChem CID119695221
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
SMILESCNCC(=O)NC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-9-12(16)15-11(8-13(17)18-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyJSSCKSKVODGMDA-UHFFFAOYSA-N
XLogP0.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]-3-phenylpropanamide
CID 142268155
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl (3R)-3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 40856393
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate (CID 119695221) is methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate is CNCC(=O)NC(CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JSSCKSKVODGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-9-12(16)15-11(8-13(17)18-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate?
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate has a molecular weight of 250.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 119695221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).