methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C12H15NO5 — CID 6999535

IUPACmethyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1
InChIKeyCINAUOAOVQPWIB-JTQLQIEISA-N
MW253.25 g/mol
LogP0.45
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 6999535) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID6999535
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1
InChIKeyCINAUOAOVQPWIB-JTQLQIEISA-N
XLogP0.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 6999535) is methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is CINAUOAOVQPWIB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 253.25 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 6999535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).