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

C8H16N2O6 — CID 146680965

IUPACN-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@](N)(C=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H16N2O6/c1-4(13)10-8(9,3-12)7(16)6(15)5(14)2-11/h3,5-7,11,14-16H,2,9H2,1H3,(H,10,13)/t5?,6-,7+,8-/m1/s1
InChIKeyZXRZMVIDSCMPQI-KTUCCBJNSA-N
MW236.22 g/mol
LogP-3.95
Rot. Bonds6

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

N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 146680965) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
PubChem CID146680965
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC NameN-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@](N)(C=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H16N2O6/c1-4(13)10-8(9,3-12)7(16)6(15)5(14)2-11/h3,5-7,11,14-16H,2,9H2,1H3,(H,10,13)/t5?,6-,7+,8-/m1/s1
InChIKeyZXRZMVIDSCMPQI-KTUCCBJNSA-N
XLogP-3.95
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 146680965) is N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N[C@](N)(C=O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The InChIKey is ZXRZMVIDSCMPQI-KTUCCBJNSA-N. The full InChI is InChI=1S/C8H16N2O6/c1-4(13)10-8(9,3-12)7(16)6(15)5(14)2-11/h3,5-7,11,14-16H,2,9H2,1H3,(H,10,13)/t5?,6-,7+,8-/m1/s1.
What are the key properties of N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 236.22 g/mol, XLogP of -3.95, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 146680965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).