2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid

C13H18N2O3 — CID 115179509

IUPAC2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
SMILESCc1cccc(CCN(C)C(=O)C(N)C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9-4-3-5-10(8-9)6-7-15(2)12(16)11(14)13(17)18/h3-5,8,11H,6-7,14H2,1-2H3,(H,17,18)
InChIKeySPORATTYJACNDJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.41
Rot. Bonds5

About 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid

2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid (PubChem CID 115179509) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
PubChem CID115179509
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
SMILESCc1cccc(CCN(C)C(=O)C(N)C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-9-4-3-5-10(8-9)6-7-15(2)12(16)11(14)13(17)18/h3-5,8,11H,6-7,14H2,1-2H3,(H,17,18)
InChIKeySPORATTYJACNDJ-UHFFFAOYSA-N
XLogP0.41
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
CID 115164386
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
N,2-dimethyl-2-(methylamino)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 115165838
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
2-(ethylamino)-N-methyl-N-[2-(3-methylphenyl)ethyl]acetamide
CID 115158122
(2R)-2-amino-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 79012795
3-amino-2-hydroxy-N-methyl-N-(2-phenylethyl)propanamide
CID 115180819

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid (CID 115179509) is 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid is Cc1cccc(CCN(C)C(=O)C(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
The InChIKey is SPORATTYJACNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-3-5-10(8-9)6-7-15(2)12(16)11(14)13(17)18/h3-5,8,11H,6-7,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid?
2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 115179509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).