3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid

C16H24N2O3 — CID 119911517

IUPAC3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESCc1ccccc1C(C)NC(=O)C(C)N(C)CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-7-5-6-8-14(11)12(2)17-16(21)13(3)18(4)10-9-15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyVCKSMRAQDURIHG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.97
Rot. Bonds7

About 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid

3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 119911517) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID119911517
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESCc1ccccc1C(C)NC(=O)C(C)N(C)CCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-11-7-5-6-8-14(11)12(2)17-16(21)13(3)18(4)10-9-15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyVCKSMRAQDURIHG-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86919152
3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603
4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
3-amino-N-[(1R)-1-(2-methylphenyl)ethyl]-2-phenylpropanamide
CID 81363517
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
2-[1-(2-methylphenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066150
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid (CID 119911517) is 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid is Cc1ccccc1C(C)NC(=O)C(C)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is VCKSMRAQDURIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-7-5-6-8-14(11)12(2)17-16(21)13(3)18(4)10-9-15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid?
3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 119911517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).