N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide

C23H40N2O3S — CID 74223502

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C23H40N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-24-23(28)21(19(2)26)25-22(27)20-16-15-18-29-20/h15-16,18-19,21,26H,3-14,17H2,1-2H3,(H,24,28)(H,25,27)/t19-,21+/m1/s1
InChIKeyYEZCLYPZEKOPQA-CTNGQTDRSA-N
MW424.65 g/mol
LogP5.04
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide (PubChem CID 74223502) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide
PubChem CID74223502
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C23H40N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-24-23(28)21(19(2)26)25-22(27)20-16-15-18-29-20/h15-16,18-19,21,26H,3-14,17H2,1-2H3,(H,24,28)(H,25,27)/t19-,21+/m1/s1
InChIKeyYEZCLYPZEKOPQA-CTNGQTDRSA-N
XLogP5.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.04
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)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide (CID 74223502) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is YEZCLYPZEKOPQA-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-24-23(28)21(19(2)26)25-22(27)20-16-15-18-29-20/h15-16,18-19,21,26H,3-14,17H2,1-2H3,(H,24,28)(H,25,27)/t19-,21+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 424.65 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 74223502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).