2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid

C20H23NO5S — CID 119233678

IUPAC2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-11-7-6-10-17(18)19(22)21-13-16(20(23)24)12-15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySNLFOJRTOSNJAZ-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.54
Rot. Bonds8

About 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid

2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119233678) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119233678
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-11-7-6-10-17(18)19(22)21-13-16(20(23)24)12-15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySNLFOJRTOSNJAZ-UHFFFAOYSA-N
XLogP2.54
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2-propan-2-ylsulfonylbenzamide
CID 120653669
2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 120541350
N-(2-amino-2-methylpropyl)-2-propan-2-ylsulfonylbenzamide;hydrochloride
CID 119629770
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
CID 120525121
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
N-[2-(3-chlorophenyl)ethyl]-2-propan-2-ylsulfonylbenzamide
CID 39932239
2-benzyl-3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119233563
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid (CID 119233678) is 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid is CC(C)S(=O)(=O)c1ccccc1C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is SNLFOJRTOSNJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14(2)27(25,26)18-11-7-6-10-17(18)19(22)21-13-16(20(23)24)12-15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid?
2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).