benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate

C22H25NO4 — CID 11394509

IUPACbenzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate
SMILESC#C[C@](C)(NC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C22H25NO4/c1-4-22(3,23-21(25)27-16-19-13-9-6-10-14-19)20(17(2)24)26-15-18-11-7-5-8-12-18/h1,5-14,17,20,24H,15-16H2,2-3H3,(H,23,25)/t17-,20+,22-/m0/s1
InChIKeyWSPZTGBIQFDDFW-WEYGHZABSA-N
MW367.44 g/mol
LogP3.27
Rot. Bonds8

About benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate

benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate (PubChem CID 11394509) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate
PubChem CID11394509
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Namebenzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate
SMILESC#C[C@](C)(NC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C22H25NO4/c1-4-22(3,23-21(25)27-16-19-13-9-6-10-14-19)20(17(2)24)26-15-18-11-7-5-8-12-18/h1,5-14,17,20,24H,15-16H2,2-3H3,(H,23,25)/t17-,20+,22-/m0/s1
InChIKeyWSPZTGBIQFDDFW-WEYGHZABSA-N
XLogP3.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
benzyl N-(1-amino-4-fluoro-2-methylpentan-2-yl)carbamate
CID 126765970
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
CID 129412139
tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
CID 11068916
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate (CID 11394509) is benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate is C#C[C@](C)(NC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C)O.
What is the InChIKey of benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate?
The InChIKey is WSPZTGBIQFDDFW-WEYGHZABSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-22(3,23-21(25)27-16-19-13-9-6-10-14-19)20(17(2)24)26-15-18-11-7-5-8-12-18/h1,5-14,17,20,24H,15-16H2,2-3H3,(H,23,25)/t17-,20+,22-/m0/s1.
What are the key properties of benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate?
benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate has a molecular weight of 367.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S,5S)-5-hydroxy-3-methyl-4-phenylmethoxyhex-1-yn-3-yl]carbamate is sourced from PubChem (CID 11394509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).