2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid

C17H24N2O4S — CID 119242191

IUPAC2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)8-15(20)19-14-5-4-13(9-12(14)3)17(23)18-6-7-24-10-16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyROANTYCJKJQPMJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.53
Rot. Bonds9

About 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242191) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242191
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)8-15(20)19-14-5-4-13(9-12(14)3)17(23)18-6-7-24-10-16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyROANTYCJKJQPMJ-UHFFFAOYSA-N
XLogP2.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119621174
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119242191) is 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid is Cc1cc(C(=O)NCCSCC(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is ROANTYCJKJQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)8-15(20)19-14-5-4-13(9-12(14)3)17(23)18-6-7-24-10-16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).