2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid

C14H17NO5S — CID 43655089

IUPAC2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)12-6-4-11(5-7-12)14(18)15(9-13(16)17)8-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyYMWQABRQVTYFNQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.03
Rot. Bonds6

About 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid

2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid (PubChem CID 43655089) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
PubChem CID43655089
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)12-6-4-11(5-7-12)14(18)15(9-13(16)17)8-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyYMWQABRQVTYFNQ-UHFFFAOYSA-N
XLogP1.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 107434144
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 79262249
2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080
2-[cyclopropylmethyl-(4-fluoro-3-methoxybenzoyl)amino]acetic acid
CID 81283290
2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
CID 43656183
2-[cyclopropylmethyl-(2-fluoropyridine-4-carbonyl)amino]acetic acid
CID 114036488
2-[cyclopropylmethyl-(2-oxo-1,3-dihydroindole-6-carbonyl)amino]acetic acid
CID 102710633
2-[cyclopropylmethyl-(5-hydroxypyridine-3-carbonyl)amino]acetic acid
CID 63850971
2-[cyclopropylmethyl-(2-methoxybenzoyl)amino]acetic acid
CID 43655299
4-amino-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63956122
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid (CID 43655089) is 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid is CS(=O)(=O)c1ccc(C(=O)N(CC(=O)O)CC2CC2)cc1.
What is the InChIKey of 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is YMWQABRQVTYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(19,20)12-6-4-11(5-7-12)14(18)15(9-13(16)17)8-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 43655089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).