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

C16H32N2O4 — CID 155121101

IUPAC2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O4/c1-6-7-8-9-10-13(14(19)20)18(5)12-11-17-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyDWBJICLGYUGIIX-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.87
Rot. Bonds10

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

2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid (PubChem CID 155121101) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
PubChem CID155121101
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O4/c1-6-7-8-9-10-13(14(19)20)18(5)12-11-17-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyDWBJICLGYUGIIX-UHFFFAOYSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.87
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

(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
CID 155104023
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
fermium;2-[methyl(oxomethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166490318
tert-butyl N-nonylcarbamate;ethane
CID 168941348
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid?
The IUPAC name of 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid (CID 155121101) is 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid.
What is the SMILES notation for 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid?
The canonical SMILES for 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid is CCCCCCC(C(=O)O)N(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid?
The InChIKey is DWBJICLGYUGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-6-7-8-9-10-13(14(19)20)18(5)12-11-17-15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid?
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid has a molecular weight of 316.44 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid is sourced from PubChem (CID 155121101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).