(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid

C14H27NO4 — CID 102076905

IUPAC(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
SMILESCCCCCC[C@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO4/c1-5-6-7-8-9-11(12(16)17)10-15-13(18)19-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySDTQVAPVZQGALH-LLVKDONJSA-N
MW273.37 g/mol
LogP3.18
Rot. Bonds8

About (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid

(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid (PubChem CID 102076905) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
PubChem CID102076905
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
SMILESCCCCCC[C@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO4/c1-5-6-7-8-9-11(12(16)17)10-15-13(18)19-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySDTQVAPVZQGALH-LLVKDONJSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
2-[(tetradecylamino)methyl]tetradecanoic acid
CID 57192741
tert-butyl N-nonylcarbamate;ethane
CID 168941348
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid?
The IUPAC name of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid (CID 102076905) is (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid.
What is the SMILES notation for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid?
The canonical SMILES for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid is CCCCCC[C@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid?
The InChIKey is SDTQVAPVZQGALH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-6-7-8-9-11(12(16)17)10-15-13(18)19-14(2,3)4/h11H,5-10H2,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid?
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid has a molecular weight of 273.37 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid is sourced from PubChem (CID 102076905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).