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

C8H16N2O7 — CID 89221641

IUPAC(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESNCCNC(=O)C(O)[C@@H](O)[C@H](O)C(O)C(=O)O
InChIInChI=1S/C8H16N2O7/c9-1-2-10-7(15)5(13)3(11)4(12)6(14)8(16)17/h3-6,11-14H,1-2,9H2,(H,10,15)(H,16,17)/t3-,4-,5?,6?/m0/s1
InChIKeyOYRWKQZVOZTYKV-LRUBVUKESA-N
MW252.22 g/mol
LogP-4.41
Rot. Bonds7

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

(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 89221641) has the molecular formula C8H16N2O7 and a molecular weight of 252.22 g/mol. Its IUPAC name is (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID89221641
Molecular FormulaC8H16N2O7
Molecular Weight252.22 g/mol
Exact Mass252.10
IUPAC Name(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESNCCNC(=O)C(O)[C@@H](O)[C@H](O)C(O)C(=O)O
InChIInChI=1S/C8H16N2O7/c9-1-2-10-7(15)5(13)3(11)4(12)6(14)8(16)17/h3-6,11-14H,1-2,9H2,(H,10,15)(H,16,17)/t3-,4-,5?,6?/m0/s1
InChIKeyOYRWKQZVOZTYKV-LRUBVUKESA-N
XLogP-4.41
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.22
LogP ≤ 5-4.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88953763
(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
(2R,3S,4S,5S)-N-[2-(2-aminoethylamino)ethyl]-2,3,4,5,7-pentahydroxy-6-oxoheptanamide
CID 88892403
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(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
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 89221641) is (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is NCCNC(=O)C(O)[C@@H](O)[C@H](O)C(O)C(=O)O.
What is the InChIKey of (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is OYRWKQZVOZTYKV-LRUBVUKESA-N. The full InChI is InChI=1S/C8H16N2O7/c9-1-2-10-7(15)5(13)3(11)4(12)6(14)8(16)17/h3-6,11-14H,1-2,9H2,(H,10,15)(H,16,17)/t3-,4-,5?,6?/m0/s1.
What are the key properties of (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 252.22 g/mol, XLogP of -4.41, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 89221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).