(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C18H28N2O5S2 — CID 122185695

IUPAC(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-11-20(12-5-2)27(24,25)15-8-6-14(7-9-15)17(21)19-16(18(22)23)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyBXEHBGFSFKUIIG-INIZCTEOSA-N
MW416.57 g/mol
LogP2.43
Rot. Bonds12

About (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 122185695) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID122185695
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Name(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-11-20(12-5-2)27(24,25)15-8-6-14(7-9-15)17(21)19-16(18(22)23)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyBXEHBGFSFKUIIG-INIZCTEOSA-N
XLogP2.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 122185778
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
CID 122185774
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 122185695) is (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BXEHBGFSFKUIIG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-4-11-20(12-5-2)27(24,25)15-8-6-14(7-9-15)17(21)19-16(18(22)23)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 416.57 g/mol, XLogP of 2.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 122185695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).