(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate

C14H16N3O4S- — CID 7659896

IUPAC(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H17N3O4S/c1-22-7-6-10(13(19)20)16-14(21)17-8-12(18)15-9-4-2-3-5-11(9)17/h2-5,10H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)/p-1/t10-/m0/s1
InChIKeyNEQIVHNVEAIZRP-JTQLQIEISA-M
MW322.37 g/mol
LogP0.03
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate

(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate (PubChem CID 7659896) has the molecular formula C14H16N3O4S- and a molecular weight of 322.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
PubChem CID7659896
Molecular FormulaC14H16N3O4S-
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC Name(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]
InChIInChI=1S/C14H17N3O4S/c1-22-7-6-10(13(19)20)16-14(21)17-8-12(18)15-9-4-2-3-5-11(9)17/h2-5,10H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)/p-1/t10-/m0/s1
InChIKeyNEQIVHNVEAIZRP-JTQLQIEISA-M
XLogP0.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-(2-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51646539
N-[(2R)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51523464
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78446044
(2S)-4-hydroxy-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoic acid
CID 107825982
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
(2R)-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]propanoate
CID 7097411
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 7097050
2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
CID 7097593
3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166796022
2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]propanoic acid
CID 78446048

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate (CID 7659896) is (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate is CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate?
The InChIKey is NEQIVHNVEAIZRP-JTQLQIEISA-M. The full InChI is InChI=1S/C14H17N3O4S/c1-22-7-6-10(13(19)20)16-14(21)17-8-12(18)15-9-4-2-3-5-11(9)17/h2-5,10H,6-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)/p-1/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate?
(2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate has a molecular weight of 322.37 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoate is sourced from PubChem (CID 7659896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).