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

C13H18N2O4 — CID 11425598

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-19-13(18)11(8-16)15-12(17)10(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
InChIKeyRSDSJKVMUMGIEL-QWRGUYRKSA-N
MW266.30 g/mol
LogP-0.79
Rot. Bonds6

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

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate (PubChem CID 11425598) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
PubChem CID11425598
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-19-13(18)11(8-16)15-12(17)10(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
InChIKeyRSDSJKVMUMGIEL-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

Analyze methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3-phenylpropanamide
CID 114155862
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3-phenylpropanamide
CID 114155842
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
CID 88626910
CID 88626910
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate (CID 11425598) is methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate?
The InChIKey is RSDSJKVMUMGIEL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-13(18)11(8-16)15-12(17)10(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)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate 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)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 11425598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).