2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid

C13H26N2O4 — CID 107242134

IUPAC2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-6-10(11(16)17)14-8-7-9-15(5)12(18)19-13(2,3)4/h10,14H,6-9H2,1-5H3,(H,16,17)
InChIKeyFBMHJRAZGCCXCB-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.70
Rot. Bonds7

About 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid

2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid (PubChem CID 107242134) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
PubChem CID107242134
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-6-10(11(16)17)14-8-7-9-15(5)12(18)19-13(2,3)4/h10,14H,6-9H2,1-5H3,(H,16,17)
InChIKeyFBMHJRAZGCCXCB-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.70
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

tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[3-(pentan-2-ylamino)propyl]carbamate
CID 103781231
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
tert-butyl N-[2-(butan-2-ylamino)ethyl]-N-methylcarbamate
CID 115716335
tert-butyl N-[3-[(1-methoxy-3-methylbutan-2-yl)amino]propyl]-N-methylcarbamate
CID 103781260
tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
CID 104924777
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
CID 107242068
tert-butyl N-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propyl]-N-methylcarbamate
CID 134513496
tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid?
The IUPAC name of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid (CID 107242134) is 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid.
What is the SMILES notation for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid?
The canonical SMILES for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid is CCC(NCCCN(C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid?
The InChIKey is FBMHJRAZGCCXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-6-10(11(16)17)14-8-7-9-15(5)12(18)19-13(2,3)4/h10,14H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid?
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid is sourced from PubChem (CID 107242134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).