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

C15H20N2O4 — CID 11140872

IUPACmethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H20N2O4/c1-10(16-11(2)18)14(19)17-13(15(20)21-3)9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,17,19)/t10-,13-/m0/s1
InChIKeyTWWDDCIEJZXTFD-GWCFXTLKSA-N
MW292.34 g/mol
LogP0.41
Rot. Bonds6

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

methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate (PubChem CID 11140872) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
PubChem CID11140872
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H20N2O4/c1-10(16-11(2)18)14(19)17-13(15(20)21-3)9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,17,19)/t10-,13-/m0/s1
InChIKeyTWWDDCIEJZXTFD-GWCFXTLKSA-N
XLogP0.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 167024634
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate (CID 11140872) is methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
The InChIKey is TWWDDCIEJZXTFD-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(16-11(2)18)14(19)17-13(15(20)21-3)9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,17,19)/t10-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate has a molecular weight of 292.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11140872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).