(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C24H28N4O5 — CID 40957853

IUPAC(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C24H28N4O5/c1-14(2)20-22(30)26-17-11-7-8-12-19(17)28(20)24(33)27-18(13-16-9-5-4-6-10-16)21(29)25-15(3)23(31)32/h4-12,14-15,18,20H,13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,18-,20+/m0/s1
InChIKeyAKNIFCHLBIULSW-ZAAXVRCTSA-N
MW452.51 g/mol
LogP2.38
Rot. Bonds7

About (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 40957853) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID40957853
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C24H28N4O5/c1-14(2)20-22(30)26-17-11-7-8-12-19(17)28(20)24(33)27-18(13-16-9-5-4-6-10-16)21(29)25-15(3)23(31)32/h4-12,14-15,18,20H,13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,18-,20+/m0/s1
InChIKeyAKNIFCHLBIULSW-ZAAXVRCTSA-N
XLogP2.38
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 40818516
(2S,3S)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]pentanoic acid
CID 11920951
(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
3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166796022
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18238789
2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 7097050
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
(2S)-2-[(2S)-butan-2-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 177274145
N-[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 41008705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 40957853) is (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is AKNIFCHLBIULSW-ZAAXVRCTSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-14(2)20-22(30)26-17-11-7-8-12-19(17)28(20)24(33)27-18(13-16-9-5-4-6-10-16)21(29)25-15(3)23(31)32/h4-12,14-15,18,20H,13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,18-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 40957853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).