(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C10H20N2O7 — CID 10564681

IUPAC(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESNCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H20N2O7/c11-3-1-2-4-12-9(17)7(15)5(13)6(14)8(16)10(18)19/h5-8,13-16H,1-4,11H2,(H,12,17)(H,18,19)/t5-,6-,7-,8+/m0/s1
InChIKeyYOYZDDFJZRSZLR-DKXJUACHSA-N
MW280.28 g/mol
LogP-3.63
Rot. Bonds9

About (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 10564681) has the molecular formula C10H20N2O7 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID10564681
Molecular FormulaC10H20N2O7
Molecular Weight280.28 g/mol
Exact Mass280.13
IUPAC Name(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESNCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H20N2O7/c11-3-1-2-4-12-9(17)7(15)5(13)6(14)8(16)10(18)19/h5-8,13-16H,1-4,11H2,(H,12,17)(H,18,19)/t5-,6-,7-,8+/m0/s1
InChIKeyYOYZDDFJZRSZLR-DKXJUACHSA-N
XLogP-3.63
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.28
LogP ≤ 5-3.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 158005955
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221627
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
methyl (2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-[5-[[(2R,3R)-4-(5-aminopentylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentylamino]-2,3-dihydroxy-4-oxobutanoate
CID 159020749
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 10564681) is (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is NCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is YOYZDDFJZRSZLR-DKXJUACHSA-N. The full InChI is InChI=1S/C10H20N2O7/c11-3-1-2-4-12-9(17)7(15)5(13)6(14)8(16)10(18)19/h5-8,13-16H,1-4,11H2,(H,12,17)(H,18,19)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 280.28 g/mol, XLogP of -3.63, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 10564681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).