2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid

C15H29NO4S — CID 106488353

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
SMILESCCCC(CCCSC)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H29NO4S/c1-6-8-15(12(17)18,9-7-10-21-5)11-16-13(19)20-14(2,3)4/h6-11H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyJIZPDYJNSUKWRZ-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.53
Rot. Bonds9

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid (PubChem CID 106488353) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
PubChem CID106488353
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
SMILESCCCC(CCCSC)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H29NO4S/c1-6-8-15(12(17)18,9-7-10-21-5)11-16-13(19)20-14(2,3)4/h6-11H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyJIZPDYJNSUKWRZ-UHFFFAOYSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336
5,5,5-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylpentanoic acid
CID 106488386
2-(cyclobutylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106488417
tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate
CID 106507773
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
CID 106488403
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(4-methylsulfanylbutylamino)carbamate
CID 107237275

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid (CID 106488353) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid is CCCC(CCCSC)(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid?
The InChIKey is JIZPDYJNSUKWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-6-8-15(12(17)18,9-7-10-21-5)11-16-13(19)20-14(2,3)4/h6-11H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid has a molecular weight of 319.47 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid is sourced from PubChem (CID 106488353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).