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

C19H37N3O6 — CID 71722610

IUPAC3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C19H37N3O6/c1-18(2,3)27-16(25)20-10-7-12-22(14-9-15(23)24)13-8-11-21-17(26)28-19(4,5)6/h7-14H2,1-6H3,(H,20,25)(H,21,26)(H,23,24)
InChIKeyMKKVIAVUPWMRPT-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.59
Rot. Bonds11

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

3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (PubChem CID 71722610) has the molecular formula C19H37N3O6 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
PubChem CID71722610
Molecular FormulaC19H37N3O6
Molecular Weight403.52 g/mol
Exact Mass403.27
IUPAC Name3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C19H37N3O6/c1-18(2,3)27-16(25)20-10-7-12-22(14-9-15(23)24)13-8-11-21-17(26)28-19(4,5)6/h7-14H2,1-6H3,(H,20,25)(H,21,26)(H,23,24)
InChIKeyMKKVIAVUPWMRPT-UHFFFAOYSA-N
XLogP2.59
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
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-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The IUPAC name of 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid (CID 71722610) is 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid.
What is the SMILES notation for 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The canonical SMILES for 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CCC(=O)O.
What is the InChIKey of 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
The InChIKey is MKKVIAVUPWMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O6/c1-18(2,3)27-16(25)20-10-7-12-22(14-9-15(23)24)13-8-11-21-17(26)28-19(4,5)6/h7-14H2,1-6H3,(H,20,25)(H,21,26)(H,23,24).
What are the key properties of 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid?
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid has a molecular weight of 403.52 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid is sourced from PubChem (CID 71722610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).