(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid

C20H20N4O5 — CID 7097537

IUPAC(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C1CN(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1
InChIInChI=1S/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/t15-/m0/s1
InChIKeyIBTJOOKSKXYREZ-HNNXBMFYSA-N
MW396.40 g/mol
LogP0.97
Rot. Bonds6

About (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 7097537) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID7097537
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C1CN(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1
InChIInChI=1S/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/t15-/m0/s1
InChIKeyIBTJOOKSKXYREZ-HNNXBMFYSA-N
XLogP0.97
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

Benazeprilat
CID 5463984
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 2012635
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-phenylacetate
CID 3571140
[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-acetic acid
CID 9828131
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898
(2S)-2-(benzylcarbamoylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266978
3-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]propanoic acid
CID 44451622
(2s)-2-Amino-4-(2,3-Dioxo-1,2,3,4-Tetrahydroquinoxalin-6-Yl)butanoic Acid
CID 137348123
(S)-2-{[4-(4-Fluoro-phenyl)-piperazine-1-carbonyl]-amino}-3-phenyl-propionic acid
CID 2001962
3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 3575123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (CID 7097537) is (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid is O=C1CN(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1.
What is the InChIKey of (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IBTJOOKSKXYREZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 396.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7097537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).