3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid

C17H25NO3 — CID 119190391

IUPAC3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-15-6-4-5-14(3)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyBGVBFDVAABVLIS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.89
Rot. Bonds8

About 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid

3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190391) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
PubChem CID119190391
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-15-6-4-5-14(3)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyBGVBFDVAABVLIS-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 62367429
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide
CID 107490945
3-[2-(3-methylphenyl)ethyl]-1,1-bis(2-methylpropyl)urea
CID 108900811
N,N-bis(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 86913071
2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 120517155
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
N-(2-aminoethyl)-3-(3-methylphenyl)-N-propylpropanamide
CID 62367401
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid (CID 119190391) is 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid is Cc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is BGVBFDVAABVLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-15-6-4-5-14(3)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).