tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate

C25H42N2O4 — CID 10788974

IUPACtert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCCCCCCCCCCc1ccc(NC=O)c(CC(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N2O4/c1-5-6-7-8-9-10-11-12-13-20-14-15-23(26-19-29)21(16-20)17-22(18-28)27-24(30)31-25(2,3)4/h14-16,19,22,28H,5-13,17-18H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyQKSDUVPDFXMVIG-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.37
Rot. Bonds15

About tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 10788974) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID10788974
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Nametert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCCCCCCCCCCc1ccc(NC=O)c(CC(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N2O4/c1-5-6-7-8-9-10-11-12-13-20-14-15-23(26-19-29)21(16-20)17-22(18-28)27-24(30)31-25(2,3)4/h14-16,19,22,28H,5-13,17-18H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyQKSDUVPDFXMVIG-UHFFFAOYSA-N
XLogP5.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
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tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate (CID 10788974) is tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate is CCCCCCCCCCc1ccc(NC=O)c(CC(CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is QKSDUVPDFXMVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-5-6-7-8-9-10-11-12-13-20-14-15-23(26-19-29)21(16-20)17-22(18-28)27-24(30)31-25(2,3)4/h14-16,19,22,28H,5-13,17-18H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 434.62 g/mol, XLogP of 5.37, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-decyl-2-formamidophenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 10788974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).