methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate

C13H18N2O4 — CID 129012240

IUPACmethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CN
InChIInChI=1S/C13H18N2O4/c1-19-13(18)10(15-12(17)11(16)8-14)7-9-5-3-2-4-6-9/h2-6,10-11,16H,7-8,14H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyURFMOXIPKVJYBE-QWRGUYRKSA-N
MW266.30 g/mol
LogP-0.79
Rot. Bonds6

About methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 129012240) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID129012240
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CN
InChIInChI=1S/C13H18N2O4/c1-19-13(18)10(15-12(17)11(16)8-14)7-9-5-3-2-4-6-9/h2-6,10-11,16H,7-8,14H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyURFMOXIPKVJYBE-QWRGUYRKSA-N
XLogP-0.79
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
CID 88626910
CID 88626910
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 129012240) is methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CN.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is URFMOXIPKVJYBE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-13(18)10(15-12(17)11(16)8-14)7-9-5-3-2-4-6-9/h2-6,10-11,16H,7-8,14H2,1H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 266.30 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 129012240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).