(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide

C18H36N2O5 — CID 139749874

IUPAC(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H](CO)C(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C18H36N2O5/c1-4-5-6-7-8-9-10-11-14(16(22)18(24)20-25)17(23)19-15(12-21)13(2)3/h13-16,21-22,25H,4-12H2,1-3H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1
InChIKeyGRSROYOPFPXEIM-OAGGEKHMSA-N
MW360.50 g/mol
LogP1.74
Rot. Bonds14

About (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide

(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide (PubChem CID 139749874) has the molecular formula C18H36N2O5 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide
PubChem CID139749874
Molecular FormulaC18H36N2O5
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Name(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide
SMILESCCCCCCCCC[C@@H](C(=O)N[C@H](CO)C(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C18H36N2O5/c1-4-5-6-7-8-9-10-11-14(16(22)18(24)20-25)17(23)19-15(12-21)13(2)3/h13-16,21-22,25H,4-12H2,1-3H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1
InChIKeyGRSROYOPFPXEIM-OAGGEKHMSA-N
XLogP1.74
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[(3S,4R)-6-(dimethylamino)-4-hydroxy-2,2-dimethyl-6-oxohexan-3-yl]-N',3-dihydroxy-2-nonylbutanediamide
CID 139749783
N-(1-hydroxy-3-methylbutan-2-yl)hexadecanamide
CID 21299171
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]heptanamide
CID 79252664
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyicosanamide
CID 138262409
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide?
The IUPAC name of (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide (CID 139749874) is (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide.
What is the SMILES notation for (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide?
The canonical SMILES for (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide is CCCCCCCCC[C@@H](C(=O)N[C@H](CO)C(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide?
The InChIKey is GRSROYOPFPXEIM-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H36N2O5/c1-4-5-6-7-8-9-10-11-14(16(22)18(24)20-25)17(23)19-15(12-21)13(2)3/h13-16,21-22,25H,4-12H2,1-3H3,(H,19,23)(H,20,24)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide?
(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide has a molecular weight of 360.50 g/mol, XLogP of 1.74, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide is sourced from PubChem (CID 139749874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).