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

C14H26N2O6 — CID 169130897

IUPAC3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H26N2O6/c1-14(2,3)22-13(21)15-7-4-8-16(9-5-11(17)18)10-6-12(19)20/h4-10H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)
InChIKeyIVPRTWHVOGRLAE-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.15
Rot. Bonds10

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

3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (PubChem CID 169130897) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
PubChem CID169130897
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H26N2O6/c1-14(2,3)22-13(21)15-7-4-8-16(9-5-11(17)18)10-6-12(19)20/h4-10H2,1-3H3,(H,15,21)(H,17,18)(H,19,20)
InChIKeyIVPRTWHVOGRLAE-UHFFFAOYSA-N
XLogP1.15
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.15
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-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
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
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
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
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
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
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
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (CID 169130897) is 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is CC(C)(C)OC(=O)NCCCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The InChIKey is IVPRTWHVOGRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-14(2,3)22-13(21)15-7-4-8-16(9-5-11(17)18)10-6-12(19)20/h4-10H2,1-3H3,(H,15,21)(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is sourced from PubChem (CID 169130897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).