3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride

C14H21ClN2O3 — CID 119911397

IUPAC3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(CNC(=O)CN(C)CCC(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-11-4-3-5-12(8-11)9-15-13(17)10-16(2)7-6-14(18)19;/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,17)(H,18,19);1H
InChIKeyPRRUECBUZVSIRU-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.44
Rot. Bonds7

About 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119911397) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119911397
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1cccc(CNC(=O)CN(C)CCC(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-11-4-3-5-12(8-11)9-15-13(17)10-16(2)7-6-14(18)19;/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,17)(H,18,19);1H
InChIKeyPRRUECBUZVSIRU-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-hydroxybutyl(methyl)amino]-N-[(3-methylphenyl)methyl]acetamide
CID 111488709
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
2-[2-aminoethyl(2-phenylethyl)amino]-N-[(3-methylphenyl)methyl]acetamide
CID 120872033
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119911397) is 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride is Cc1cccc(CNC(=O)CN(C)CCC(=O)O)c1.Cl.
What is the InChIKey of 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is PRRUECBUZVSIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-11-4-3-5-12(8-11)9-15-13(17)10-16(2)7-6-14(18)19;/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,17)(H,18,19);1H.
What are the key properties of 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride?
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).