methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate

C21H21N3O4 — CID 135566846

IUPACmethyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyVBHDTUSGPSUCNL-KRWDZBQOSA-N
MW379.42 g/mol
LogP1.76
Rot. Bonds7

About methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 135566846) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate
PubChem CID135566846
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyVBHDTUSGPSUCNL-KRWDZBQOSA-N
XLogP1.76
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ME0328
CID 135566764
3-(4-oxo-3H-quinazolin-2-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 136229577
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-Phenylpropyl]propanamide
CID 135566841
N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide
CID 135566842
N-(2,2-dimethoxyethyl)-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide
CID 5053439
methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 110191319
3-(2-Methoxyethyl)-2-(1-piperazin-1-ylbutyl)quinazolin-4-one
CID 148372331
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 153574346
N-[(2s)-1-Hydroxybutan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide
CID 135566845
(4-Oxo-2-phenyl-4H-quinazolin-3-yl)-acetic acid ethyl ester
CID 1147036
butyl (4-oxo-2-phenyl-3(4H)-quinazolinyl)acetate
CID 1563693
2-(4-Oxo-2-phenyl-4H-quinazolin-3-yl)-propionic acid propyl ester
CID 2790341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate (CID 135566846) is methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is VBHDTUSGPSUCNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 379.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 135566846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).