(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C22H41NO7 — CID 138523327

IUPAC(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCC/C=C/NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21(28)19(26)17(24)18(25)20(27)22(29)30/h15-20,24-27H,2-14H2,1H3,(H,23,28)(H,29,30)/b16-15+/t17-,18-,19+,20-/m1/s1
InChIKeyYLSXYCMMIXZPAN-SMPYNZACSA-N
MW431.57 g/mol
LogP2.24
Rot. Bonds19

About (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 138523327) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID138523327
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCC/C=C/NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21(28)19(26)17(24)18(25)20(27)22(29)30/h15-20,24-27H,2-14H2,1H3,(H,23,28)(H,29,30)/b16-15+/t17-,18-,19+,20-/m1/s1
InChIKeyYLSXYCMMIXZPAN-SMPYNZACSA-N
XLogP2.24
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
CID 142553475
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
N-[(E)-dec-1-enyl]acetamide
CID 87894534
N,N'-bis[(E)-dodec-1-enyl]hexanediamide
CID 101279984
(2S)-2-(oct-1-enylamino)propanoic acid
CID 140766840
(2S)-2-(hept-1-enylamino)propanoic acid
CID 142450013
N-dec-1-enylprop-2-enamide
CID 90744520
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-methyl-N-undec-1-enylprop-2-enamide
CID 91243426
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 138523327) is (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is CCCCCCCCCCCCCC/C=C/NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is YLSXYCMMIXZPAN-SMPYNZACSA-N. The full InChI is InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21(28)19(26)17(24)18(25)20(27)22(29)30/h15-20,24-27H,2-14H2,1H3,(H,23,28)(H,29,30)/b16-15+/t17-,18-,19+,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 431.57 g/mol, XLogP of 2.24, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 138523327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).