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

C21H36N2O3S — CID 74223501

IUPACN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C21H36N2O3S/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
InChIKeyKIGALFRVFKFYLA-MJGOQNOKSA-N
MW396.60 g/mol
LogP4.26
Rot. Bonds15

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

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 74223501) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID74223501
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C21H36N2O3S/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
InChIKeyKIGALFRVFKFYLA-MJGOQNOKSA-N
XLogP4.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 74223501) is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is KIGALFRVFKFYLA-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H36N2O3S/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]thiophene-2-carboxamide?
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 396.60 g/mol, XLogP of 4.26, 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]thiophene-2-carboxamide is sourced from PubChem (CID 74223501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).