(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid

C21H41NO8 — CID 138523400

IUPAC(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C21H41NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-19(21(28)29)17(24)16(23)18(25)20(26)27/h16-19,22-25H,2-15H2,1H3,(H,26,27)(H,28,29)/t16-,17-,18-,19+/m0/s1
InChIKeyQZHNFDLLVSTVCI-CADBVGFASA-N
MW435.56 g/mol
LogP2.22
Rot. Bonds21

About (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid

(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid (PubChem CID 138523400) has the molecular formula C21H41NO8 and a molecular weight of 435.56 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid
PubChem CID138523400
Molecular FormulaC21H41NO8
Molecular Weight435.56 g/mol
Exact Mass435.28
IUPAC Name(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C21H41NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-19(21(28)29)17(24)16(23)18(25)20(26)27/h16-19,22-25H,2-15H2,1H3,(H,26,27)(H,28,29)/t16-,17-,18-,19+/m0/s1
InChIKeyQZHNFDLLVSTVCI-CADBVGFASA-N
XLogP2.22
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5S)-2-(hexadecylamino)oxy-3,4,5-trihydroxyhexanedioic acid
CID 138523394
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
carbonic acid;N-hexylhexan-1-amine
CID 174995198
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327
(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(octadec-1-enylamino)-6-oxohexanoic acid
CID 142553475
[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
CID 141268491
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid?
The IUPAC name of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid (CID 138523400) is (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid is CCCCCCCCCCCCCCCNO[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid?
The InChIKey is QZHNFDLLVSTVCI-CADBVGFASA-N. The full InChI is InChI=1S/C21H41NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-19(21(28)29)17(24)16(23)18(25)20(26)27/h16-19,22-25H,2-15H2,1H3,(H,26,27)(H,28,29)/t16-,17-,18-,19+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid?
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid has a molecular weight of 435.56 g/mol, XLogP of 2.22, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4-trihydroxy-5-(pentadecylamino)oxyhexanedioic acid is sourced from PubChem (CID 138523400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).