2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate

C30H53NO4S — CID 57312797

IUPAC2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(S(C)=O)c1
InChIInChI=1S/C30H53NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-28-22-27(23-29(24-28)36(4)33)31-30(32)35-25-26(2)3/h22-24,26H,5-21,25H2,1-4H3,(H,31,32)
InChIKeyAYWNAXSGAYKIPZ-UHFFFAOYSA-N
MW523.82 g/mol
LogP9.27
Rot. Bonds22

About 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate

2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate (PubChem CID 57312797) has the molecular formula C30H53NO4S and a molecular weight of 523.82 g/mol. Its IUPAC name is 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate
PubChem CID57312797
Molecular FormulaC30H53NO4S
Molecular Weight523.82 g/mol
Exact Mass523.37
IUPAC Name2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(S(C)=O)c1
InChIInChI=1S/C30H53NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-28-22-27(23-29(24-28)36(4)33)31-30(32)35-25-26(2)3/h22-24,26H,5-21,25H2,1-4H3,(H,31,32)
InChIKeyAYWNAXSGAYKIPZ-UHFFFAOYSA-N
XLogP9.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate
CID 57130237
2-methylpropyl N-(3,5-dimethoxyphenyl)carbamate
CID 134090517
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
1-dodecoxy-4-[(S)-methylsulfinyl]benzene
CID 98141576
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[2-hydroxy-3-(propylamino)propyl] N-(3-pentoxyphenyl)carbamate
CID 10382513
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
N-(3-hexoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17094813
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate?
The IUPAC name of 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate (CID 57312797) is 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate?
The canonical SMILES for 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate is CCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(S(C)=O)c1.
What is the InChIKey of 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate?
The InChIKey is AYWNAXSGAYKIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-28-22-27(23-29(24-28)36(4)33)31-30(32)35-25-26(2)3/h22-24,26H,5-21,25H2,1-4H3,(H,31,32).
What are the key properties of 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate?
2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate has a molecular weight of 523.82 g/mol, XLogP of 9.27, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate is sourced from PubChem (CID 57312797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).