methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C19H25NO6 — CID 101071905

IUPACmethyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H]1[C@H](O)CC(=O)c1ccccc1
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-18(24)20-16-14(15(16)17(23)25-4)13(22)10-12(21)11-8-6-5-7-9-11/h5-9,13-16,22H,10H2,1-4H3,(H,20,24)/t13-,14+,15+,16+/m1/s1
InChIKeyQGTVAAIXIOXUHW-UGUYLWEFSA-N
MW363.41 g/mol
LogP1.93
Rot. Bonds6

About methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 101071905) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID101071905
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H]1[C@H](O)CC(=O)c1ccccc1
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-18(24)20-16-14(15(16)17(23)25-4)13(22)10-12(21)11-8-6-5-7-9-11/h5-9,13-16,22H,10H2,1-4H3,(H,20,24)/t13-,14+,15+,16+/m1/s1
InChIKeyQGTVAAIXIOXUHW-UGUYLWEFSA-N
XLogP1.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
CID 67566880
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10658921
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
CID 142647876
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 101071905) is methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H]1[C@H](O)CC(=O)c1ccccc1.
What is the InChIKey of methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is QGTVAAIXIOXUHW-UGUYLWEFSA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,3)26-18(24)20-16-14(15(16)17(23)25-4)13(22)10-12(21)11-8-6-5-7-9-11/h5-9,13-16,22H,10H2,1-4H3,(H,20,24)/t13-,14+,15+,16+/m1/s1.
What are the key properties of methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 101071905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).