2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid

C19H26N4O5S — CID 78446044

IUPAC2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)N1CC(=O)Nc2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)
InChIKeyRFXLXLCHMHWVPK-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.50
Rot. Bonds8

About 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 78446044) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID78446044
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)N1CC(=O)Nc2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)
InChIKeyRFXLXLCHMHWVPK-UHFFFAOYSA-N
XLogP1.50
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
CID 7659896
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanedioic acid
CID 73256553
(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
CID 7097374
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51523464
(2S)-4-hydroxy-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoic acid
CID 107825982
N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51646539
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196
2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
CID 7097593
4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid
CID 120702228

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid (CID 78446044) is 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)N1CC(=O)Nc2ccccc21)C(C)C)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RFXLXLCHMHWVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27).
What are the key properties of 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 422.51 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 78446044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).