3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid

C16H22ClNO3 — CID 120516410

IUPAC3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1cc(Cl)c(C(=O)N(CCC(=O)O)CC(C)C)cc1C
InChIInChI=1S/C16H22ClNO3/c1-10(2)9-18(6-5-15(19)20)16(21)13-7-11(3)12(4)8-14(13)17/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyFOQCOHCIYSWFRD-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.53
Rot. Bonds6

About 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid

3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 120516410) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID120516410
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1cc(Cl)c(C(=O)N(CCC(=O)O)CC(C)C)cc1C
InChIInChI=1S/C16H22ClNO3/c1-10(2)9-18(6-5-15(19)20)16(21)13-7-11(3)12(4)8-14(13)17/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyFOQCOHCIYSWFRD-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
4-[(2-chloro-4,5-dimethylbenzoyl)amino]pentanoic acid
CID 120534855
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-5-hydroxy-N-(2-methylpropyl)benzamide
CID 106501052
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 120516454
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190217
3-[2,3-dihydro-1H-indene-4-carbonyl(2-methylpropyl)amino]propanoic acid
CID 120685931
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516403
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
4-amino-2-chloro-N,N-bis(2-methylpropyl)benzamide
CID 43587105
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 114917935
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119189960
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190582

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid (CID 120516410) is 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid is Cc1cc(Cl)c(C(=O)N(CCC(=O)O)CC(C)C)cc1C.
What is the InChIKey of 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is FOQCOHCIYSWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)9-18(6-5-15(19)20)16(21)13-7-11(3)12(4)8-14(13)17/h7-8,10H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid?
3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 120516410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).