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

C18H19NO5 — CID 100937559

IUPACmethyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO5/c1-23-17(21)15(16(20)14-10-6-3-7-11-14)19-18(22)24-12-13-8-4-2-5-9-13/h2-11,15-16,20H,12H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyVKODCPRHLXHHEG-HOTGVXAUSA-N
MW329.35 g/mol
LogP2.19
Rot. Bonds6

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

methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 100937559) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID100937559
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO5/c1-23-17(21)15(16(20)14-10-6-3-7-11-14)19-18(22)24-12-13-8-4-2-5-9-13/h2-11,15-16,20H,12H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyVKODCPRHLXHHEG-HOTGVXAUSA-N
XLogP2.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate
CID 15512172
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 100937559) is methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VKODCPRHLXHHEG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-17(21)15(16(20)14-10-6-3-7-11-14)19-18(22)24-12-13-8-4-2-5-9-13/h2-11,15-16,20H,12H2,1H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 329.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 100937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).