2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid

C13H24N2O5 — CID 90330196

IUPAC2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid
SMILESCCCCN(CN(C=O)CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-5-6-7-15(12(19)20-13(2,3)4)9-14(10-16)8-11(17)18/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeySTZPHNZXOWXWCS-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.52
Rot. Bonds8

About 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid

2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid (PubChem CID 90330196) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid.

Molecular Properties

Compound Name2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid
PubChem CID90330196
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid
SMILESCCCCN(CN(C=O)CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-5-6-7-15(12(19)20-13(2,3)4)9-14(10-16)8-11(17)18/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeySTZPHNZXOWXWCS-UHFFFAOYSA-N
XLogP1.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-butyl-N-sulfamoylcarbamate
CID 101365553
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate
CID 145332819
tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 163676087
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid?
The IUPAC name of 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid (CID 90330196) is 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid.
What is the SMILES notation for 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid?
The canonical SMILES for 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid is CCCCN(CN(C=O)CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid?
The InChIKey is STZPHNZXOWXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-5-6-7-15(12(19)20-13(2,3)4)9-14(10-16)8-11(17)18/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid?
2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid has a molecular weight of 288.34 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid is sourced from PubChem (CID 90330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).