3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C14H29ClN2O3 — CID 119911794

IUPAC3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=O)CN(C)CCC(=O)O.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-11(2)8-16(9-12(3)4)13(17)10-15(5)7-6-14(18)19;/h11-12H,6-10H2,1-5H3,(H,18,19);1H
InChIKeyWBFSJPHVWRDHCX-UHFFFAOYSA-N
MW308.85 g/mol
LogP1.96
Rot. Bonds9

About 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911794) has the molecular formula C14H29ClN2O3 and a molecular weight of 308.85 g/mol. Its IUPAC name is 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911794
Molecular FormulaC14H29ClN2O3
Molecular Weight308.85 g/mol
Exact Mass308.19
IUPAC Name3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=O)CN(C)CCC(=O)O.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-11(2)8-16(9-12(3)4)13(17)10-15(5)7-6-14(18)19;/h11-12H,6-10H2,1-5H3,(H,18,19);1H
InChIKeyWBFSJPHVWRDHCX-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62010902
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 60839878
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63645438
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466543
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[2-methylpropyl(pentanoyl)amino]propanoic acid
CID 82323488
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
3-[2-hydroxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328936
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119911794) is 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C)CN(CC(C)C)C(=O)CN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is WBFSJPHVWRDHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3.ClH/c1-11(2)8-16(9-12(3)4)13(17)10-15(5)7-6-14(18)19;/h11-12H,6-10H2,1-5H3,(H,18,19);1H.
What are the key properties of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).