3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid

C23H26N4O5 — CID 166796022

IUPAC3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C23H26N4O5/c1-14(2)20(22(30)31)26-21(29)17(12-15-8-4-3-5-9-15)25-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)(H,30,31)/t17-,20?/m0/s1
InChIKeyMYOGPWORSRCWFR-DIMJTDRSSA-N
MW438.48 g/mol
LogP1.99
Rot. Bonds7

About 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid

3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 166796022) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID166796022
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O
InChIInChI=1S/C23H26N4O5/c1-14(2)20(22(30)31)26-21(29)17(12-15-8-4-3-5-9-15)25-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)(H,30,31)/t17-,20?/m0/s1
InChIKeyMYOGPWORSRCWFR-DIMJTDRSSA-N
XLogP1.99
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 7097050
3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
CID 73256497
N-[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 51646614
(2S)-4-hydroxy-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoic acid
CID 107825982
3-oxo-N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-2,4-dihydroquinoxaline-1-carboxamide
CID 51523469
(2R)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097345
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
CID 7097374
2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]propanoic acid
CID 78446048
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2R)-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]propanoate
CID 7097411
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid (CID 166796022) is 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid is CC(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is MYOGPWORSRCWFR-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14(2)20(22(30)31)26-21(29)17(12-15-8-4-3-5-9-15)25-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)(H,30,31)/t17-,20?/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 438.48 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 166796022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).