2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid

C17H24N2O4S — CID 174282450

IUPAC2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(=O)c1ccccc1)C(=O)C(N)C(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)14(18)16(21)19(13(17(22)23)9-10-24-3)15(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,18H2,1-3H3,(H,22,23)
InChIKeyOETXXNLBBLOTLJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.85
Rot. Bonds8

About 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid

2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 174282450) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
PubChem CID174282450
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(=O)c1ccccc1)C(=O)C(N)C(C)C
InChIInChI=1S/C17H24N2O4S/c1-11(2)14(18)16(21)19(13(17(22)23)9-10-24-3)15(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,18H2,1-3H3,(H,22,23)
InChIKeyOETXXNLBBLOTLJ-UHFFFAOYSA-N
XLogP1.85
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid
CID 87060420
(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid
CID 126648246
2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 70541814
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
CID 141095460
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
2-[benzoyl(propanoyl)amino]-3-hydroxypropanoic acid
CID 70817401

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid (CID 174282450) is 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(C(=O)c1ccccc1)C(=O)C(N)C(C)C.
What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is OETXXNLBBLOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)14(18)16(21)19(13(17(22)23)9-10-24-3)15(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,18H2,1-3H3,(H,22,23).
What are the key properties of 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 352.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174282450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).