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

C13H18N2O3 — CID 43709430

IUPACmethyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-11(14)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyWPMZRUUNLVCUOF-FTNKSUMCSA-N
MW250.30 g/mol
LogP0.75
Rot. Bonds5

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

methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate (PubChem CID 43709430) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
PubChem CID43709430
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-11(14)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyWPMZRUUNLVCUOF-FTNKSUMCSA-N
XLogP0.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 115748700
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 107218545
3-amino-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119950764
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
methyl 3-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951074
3-amino-N-[1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119948894
(3S)-3-amino-3-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368237
3-amino-N-(4-methoxy-4-methylpentan-2-yl)-3-phenylpropanamide;hydrochloride
CID 119952044
5-[(3-amino-3-phenylpropanoyl)amino]hexanoic acid
CID 82846293
(3S)-3-amino-3-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368235

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate (CID 43709430) is methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)CC(N)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate?
The InChIKey is WPMZRUUNLVCUOF-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(13(17)18-2)15-12(16)8-11(14)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate?
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate is sourced from PubChem (CID 43709430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).