3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C11H19NO6 — CID 15666718

IUPAC3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12(6-4-8(13)14)7-5-9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNIFJJASPEGEHDS-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.17
Rot. Bonds6

About 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 15666718) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID15666718
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12(6-4-8(13)14)7-5-9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNIFJJASPEGEHDS-UHFFFAOYSA-N
XLogP1.17
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 155021024
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118225036
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11828789
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 15666718) is 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is NIFJJASPEGEHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12(6-4-8(13)14)7-5-9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 15666718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).