2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid

C12H22N2O6 — CID 141486592

IUPAC2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-11(19)13-5-4-6-14(7-9(15)16)8-10(17)18/h4-8H2,1-3H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyXNYHYWZNDVCSKB-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.37
Rot. Bonds8

About 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid

2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid (PubChem CID 141486592) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
PubChem CID141486592
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-11(19)13-5-4-6-14(7-9(15)16)8-10(17)18/h4-8H2,1-3H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyXNYHYWZNDVCSKB-UHFFFAOYSA-N
XLogP0.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
2-[carboxymethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetic acid
CID 152544554
tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 102435232
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate
CID 164540767
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid (CID 141486592) is 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid?
The InChIKey is XNYHYWZNDVCSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-12(2,3)20-11(19)13-5-4-6-14(7-9(15)16)8-10(17)18/h4-8H2,1-3H3,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid?
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid is sourced from PubChem (CID 141486592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).