3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

C12H25ClN2O3 — CID 119911897

IUPAC3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCCC(C)(C)NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-6-12(3,4)13-11(17)9(2)14(5)8-7-10(15)16;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);1H
InChIKeyPPKGUKXSHKOAKS-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.51
Rot. Bonds7

About 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride

3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 119911897) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
PubChem CID119911897
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Name3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCCC(C)(C)NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-6-12(3,4)13-11(17)9(2)14(5)8-7-10(15)16;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);1H
InChIKeyPPKGUKXSHKOAKS-UHFFFAOYSA-N
XLogP1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-aminoethyl(methyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 61349502
2-[5-aminopentyl(methyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 107207248
(2R)-N-(2-methylbutan-2-yl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propanamide
CID 97087184
2-[1-aminopropan-2-yl(methyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 104556787
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-methylbutan-2-yl)propanamide
CID 47145321
3-[[1-(cyclopentylamino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 60987133
2-[(2-amino-2-oxoethyl)-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 107440476
3-[methyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 60987240
2-[2-aminoethyl(propan-2-yl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 61350303
2-[2-aminoethyl(ethyl)amino]-N-(2-methylbutan-2-yl)propanamide
CID 61350485
2-(3-amino-N-methylanilino)-N-(2-methylbutan-2-yl)propanamide
CID 61296584
2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79273911

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride (CID 119911897) is 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is CCC(C)(C)NC(=O)C(C)N(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
The InChIKey is PPKGUKXSHKOAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-6-12(3,4)13-11(17)9(2)14(5)8-7-10(15)16;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);1H.
What are the key properties of 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride?
3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).