3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid

C15H21NO3 — CID 115163540

IUPAC3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(C(C)C)cc1CCNC(=O)CC(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)12-5-4-11(3)13(8-12)6-7-16-14(17)9-15(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFAPBKXWVMQBZIJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.25
Rot. Bonds6

About 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid

3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 115163540) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
PubChem CID115163540
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
SMILESCc1ccc(C(C)C)cc1CCNC(=O)CC(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)12-5-4-11(3)13(8-12)6-7-16-14(17)9-15(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFAPBKXWVMQBZIJ-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163499
2-(diethylamino)-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 21127305
2-amino-3-hydroxy-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 115180083
(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
CID 115237295
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-2-oxopropanamide
CID 115175661
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
CID 115170441
N-[2-(2,5-dimethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158292
3-amino-3-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115154989

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid (CID 115163540) is 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid is Cc1ccc(C(C)C)cc1CCNC(=O)CC(=O)O.
What is the InChIKey of 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is FAPBKXWVMQBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)12-5-4-11(3)13(8-12)6-7-16-14(17)9-15(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).