2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C13H25NO4 — CID 144940972

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCCC(CC(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-7-10(8-9(2)11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyFDTNOZZUSAXJHG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.79
Rot. Bonds6

About 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 144940972) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID144940972
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCCC(CC(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-7-10(8-9(2)11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyFDTNOZZUSAXJHG-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 167257962
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
CID 145027232
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 144940972) is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CCCC(CC(C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is FDTNOZZUSAXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-7-10(8-9(2)11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16).
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 144940972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).