methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate

C12H16N2O3 — CID 54366760

IUPACmethyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-17-12(16)10(8-13)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyUQIBVIRCUKZLFR-JTQLQIEISA-N
MW236.27 g/mol
LogP-0.15
Rot. Bonds5

About methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate

methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 54366760) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
PubChem CID54366760
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-17-12(16)10(8-13)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyUQIBVIRCUKZLFR-JTQLQIEISA-N
XLogP-0.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
CID 71358472
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
N-(1-aminopentan-2-yl)-2-phenylacetamide
CID 65191478
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
CID 10660019
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
N-(1-methoxy-2-methylpropyl)-2-phenylacetamide
CID 58769252

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate (CID 54366760) is methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate is COC(=O)[C@H](CN)NC(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is UQIBVIRCUKZLFR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-12(16)10(8-13)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate?
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 236.27 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 54366760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).