methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate

C25H33NO6 — CID 101132172

IUPACmethyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(C)(C)[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-25(2,23(28)30-3)22(26-24(29)32-18-20-13-8-5-9-14-20)21(15-10-16-27)31-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyDMMWJCPCYGYJOH-FCHUYYIVSA-N
MW443.54 g/mol
LogP3.84
Rot. Bonds12

About methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate

methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 101132172) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate
PubChem CID101132172
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Namemethyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(C)(C)[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-25(2,23(28)30-3)22(26-24(29)32-18-20-13-8-5-9-14-20)21(15-10-16-27)31-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyDMMWJCPCYGYJOH-FCHUYYIVSA-N
XLogP3.84
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
CID 11234457
benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate
CID 102510524
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
CID 101132164
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate (CID 101132172) is methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate is COC(=O)C(C)(C)[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1.
What is the InChIKey of methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is DMMWJCPCYGYJOH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33NO6/c1-25(2,23(28)30-3)22(26-24(29)32-18-20-13-8-5-9-14-20)21(15-10-16-27)31-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,26,29)/t21-,22+/m0/s1.
What are the key properties of methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate?
methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 443.54 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 101132172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).