benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate

C14H19NO7 — CID 71433377

IUPACbenzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
SMILESO=C[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-6,10-13,17-20H,7-8H2,(H,15,21)/t10-,11-,12-,13-/m1/s1
InChIKeyGLXPSFVNAPWXDF-FDYHWXHSSA-N
MW313.31 g/mol
LogP-1.44
Rot. Bonds8

About benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate

benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate (PubChem CID 71433377) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
PubChem CID71433377
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Namebenzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
SMILESO=C[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-6,10-13,17-20H,7-8H2,(H,15,21)/t10-,11-,12-,13-/m1/s1
InChIKeyGLXPSFVNAPWXDF-FDYHWXHSSA-N
XLogP-1.44
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate (CID 71433377) is benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate is O=C[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
The InChIKey is GLXPSFVNAPWXDF-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-6,10-13,17-20H,7-8H2,(H,15,21)/t10-,11-,12-,13-/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate has a molecular weight of 313.31 g/mol, XLogP of -1.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71433377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).