[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate

C18H27NO5 — CID 118679058

IUPAC[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-6-14(23-16(21)13-10-8-7-9-11-13)15(20)12(2)19-17(22)24-18(3,4)5/h7-12,14-15,20H,6H2,1-5H3,(H,19,22)/t12-,14+,15+/m1/s1
InChIKeyAXVYNCDLIXLCGZ-SNPRPXQTSA-N
MW337.42 g/mol
LogP2.90
Rot. Bonds6

About [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate

[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate (PubChem CID 118679058) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
PubChem CID118679058
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
SMILESCC[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-6-14(23-16(21)13-10-8-7-9-11-13)15(20)12(2)19-17(22)24-18(3,4)5/h7-12,14-15,20H,6H2,1-5H3,(H,19,22)/t12-,14+,15+/m1/s1
InChIKeyAXVYNCDLIXLCGZ-SNPRPXQTSA-N
XLogP2.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
CID 102046918
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate (CID 118679058) is [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate is CC[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate?
The InChIKey is AXVYNCDLIXLCGZ-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-14(23-16(21)13-10-8-7-9-11-13)15(20)12(2)19-17(22)24-18(3,4)5/h7-12,14-15,20H,6H2,1-5H3,(H,19,22)/t12-,14+,15+/m1/s1.
What are the key properties of [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate?
[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate has a molecular weight of 337.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate is sourced from PubChem (CID 118679058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).