(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid

C18H25N3O4 — CID 11920951

IUPAC(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-5-11(4)14(17(23)24)20-18(25)21-13-9-7-6-8-12(13)19-16(22)15(21)10(2)3/h6-11,14-15H,5H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)/t11-,14-,15-/m0/s1
InChIKeyNPVHAHSXDFHQIN-CQDKDKBSSA-N
MW347.42 g/mol
LogP2.68
Rot. Bonds5

About (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid (PubChem CID 11920951) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid
PubChem CID11920951
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-5-11(4)14(17(23)24)20-18(25)21-13-9-7-6-8-12(13)19-16(22)15(21)10(2)3/h6-11,14-15H,5H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)/t11-,14-,15-/m0/s1
InChIKeyNPVHAHSXDFHQIN-CQDKDKBSSA-N
XLogP2.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 44667350
(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 40957853
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid
CID 27506828
2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 44667939
3-oxo-N-(1-phenylethyl)-2-propyl-2,4-dihydroquinoxaline-1-carboxamide
CID 170319902
(2R)-1-[(2S)-4-methyl-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 27506430
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid
CID 119194338
3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
CID 73256497
3-butan-2-yl-4-(2-hydroxyacetyl)-1,3-dihydroquinoxalin-2-one
CID 170319947
2-butan-2-yl-N-(1-methylpyrrolidin-3-yl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 170319910
(2S)-2-[(2S)-butan-2-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 177274145

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid (CID 11920951) is (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid?
The InChIKey is NPVHAHSXDFHQIN-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-11(4)14(17(23)24)20-18(25)21-13-9-7-6-8-12(13)19-16(22)15(21)10(2)3/h6-11,14-15H,5H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)/t11-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid has a molecular weight of 347.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 11920951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).