N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide

C14H28N2O6 — CID 54490675

IUPACN-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCN
InChIInChI=1S/C14H28N2O6/c1-9(18)16-10(8-17)12(20)14(22)13(21)11(19)6-4-2-3-5-7-15/h8,10-14,19-22H,2-7,15H2,1H3,(H,16,18)/t10-,11?,12+,13+,14-/m0/s1
InChIKeyXVMRSIIDQQSCLF-DDLFLNHLSA-N
MW320.39 g/mol
LogP-1.96
Rot. Bonds12

About N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide

N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide (PubChem CID 54490675) has the molecular formula C14H28N2O6 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide
PubChem CID54490675
Molecular FormulaC14H28N2O6
Molecular Weight320.39 g/mol
Exact Mass320.19
IUPAC NameN-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCN
InChIInChI=1S/C14H28N2O6/c1-9(18)16-10(8-17)12(20)14(22)13(21)11(19)6-4-2-3-5-7-15/h8,10-14,19-22H,2-7,15H2,1H3,(H,16,18)/t10-,11?,12+,13+,14-/m0/s1
InChIKeyXVMRSIIDQQSCLF-DDLFLNHLSA-N
XLogP-1.96
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
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-(3-hydroxy-1-oxooctan-2-yl)acetamide
CID 21416538
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337
2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
CID 174713919
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide (CID 54490675) is N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CCCCCCN.
What is the InChIKey of N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide?
The InChIKey is XVMRSIIDQQSCLF-DDLFLNHLSA-N. The full InChI is InChI=1S/C14H28N2O6/c1-9(18)16-10(8-17)12(20)14(22)13(21)11(19)6-4-2-3-5-7-15/h8,10-14,19-22H,2-7,15H2,1H3,(H,16,18)/t10-,11?,12+,13+,14-/m0/s1.
What are the key properties of N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide?
N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide has a molecular weight of 320.39 g/mol, XLogP of -1.96, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide is sourced from PubChem (CID 54490675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).