(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid

C16H23NO5S — CID 120614918

IUPAC(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-4-5-6-14(16(19)20)17-15(18)12-7-9-13(10-8-12)23(21,22)11(2)3/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNWLJGSPDJNKBPO-AWEZNQCLSA-N
MW341.43 g/mol
LogP2.24
Rot. Bonds8

About (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid

(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid (PubChem CID 120614918) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
PubChem CID120614918
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-4-5-6-14(16(19)20)17-15(18)12-7-9-13(10-8-12)23(21,22)11(2)3/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNWLJGSPDJNKBPO-AWEZNQCLSA-N
XLogP2.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 122185695
(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
CID 120614059
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid (CID 120614918) is (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid?
The InChIKey is NWLJGSPDJNKBPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-5-6-14(16(19)20)17-15(18)12-7-9-13(10-8-12)23(21,22)11(2)3/h7-11,14H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid?
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 120614918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).