N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide

C21H36N2O4 — CID 90112893

IUPACN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccco1)[C@@H](C)O
InChIInChI=1S/C21H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-22-21(26)19(17(2)24)23-20(25)18-14-13-16-27-18/h13-14,16-17,19,24H,3-12,15H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1
InChIKeyOVXYHSHJYMCONU-MJGOQNOKSA-N
MW380.53 g/mol
LogP3.80
Rot. Bonds15

About N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 90112893) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID90112893
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccco1)[C@@H](C)O
InChIInChI=1S/C21H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-22-21(26)19(17(2)24)23-20(25)18-14-13-16-27-18/h13-14,16-17,19,24H,3-12,15H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1
InChIKeyOVXYHSHJYMCONU-MJGOQNOKSA-N
XLogP3.80
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-oxo-4-(tetradecylamino)butan-2-yl]furan-2-carboxamide
CID 90109189
N-[(2S)-1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24540679
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290
N-(dodecylcarbamothioyl)furan-2-carboxamide
CID 10958704
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-[1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 123483320
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 90111390
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 119407621
N-[1-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47112949
N-[1-(1-hydroxybutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 110878208
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide (CID 90112893) is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccco1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is OVXYHSHJYMCONU-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-15-22-21(26)19(17(2)24)23-20(25)18-14-13-16-27-18/h13-14,16-17,19,24H,3-12,15H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 380.53 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 90112893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).