2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid

C16H23NO5S — CID 119954717

IUPAC2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C16H23NO5S/c1-5-12(4)17(10-15(18)19)16(20)13-6-8-14(9-7-13)23(21,22)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,18,19)
InChIKeyHKVFSVUPUVEVPQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.19
Rot. Bonds7

About 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid

2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid (PubChem CID 119954717) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
PubChem CID119954717
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C16H23NO5S/c1-5-12(4)17(10-15(18)19)16(20)13-6-8-14(9-7-13)23(21,22)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,18,19)
InChIKeyHKVFSVUPUVEVPQ-UHFFFAOYSA-N
XLogP2.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[2-phenylethyl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119347223
2-[butan-2-yl-(6-methylpyridine-3-carbonyl)amino]acetic acid
CID 60830074
2-[butan-2-yl-[3-(methanesulfonamido)-4-methylbenzoyl]amino]acetic acid
CID 119955065
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
N-butyl-N-methyl-4-propan-2-ylsulfonylbenzamide
CID 110764877
2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid
CID 119955015
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
N-benzyl-4-propan-2-ylsulfonyl-N-propylbenzamide
CID 55754629
2-bromo-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 70700384

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid (CID 119954717) is 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is HKVFSVUPUVEVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-5-12(4)17(10-15(18)19)16(20)13-6-8-14(9-7-13)23(21,22)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid?
2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 119954717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).