methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate

C21H21N3O4 — CID 39723313

IUPACmethyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-28-21(27)18(13-15-7-3-2-4-8-15)23-19(25)11-12-24-14-22-17-10-6-5-9-16(17)20(24)26/h2-10,14,18H,11-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyGEEKAMKQPXKCAU-SFHVURJKSA-N
MW379.42 g/mol
LogP1.69
Rot. Bonds7

About methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 39723313) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
PubChem CID39723313
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-28-21(27)18(13-15-7-3-2-4-8-15)23-19(25)11-12-24-14-22-17-10-6-5-9-16(17)20(24)26/h2-10,14,18H,11-13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyGEEKAMKQPXKCAU-SFHVURJKSA-N
XLogP1.69
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995599
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 52509917
N-(1-hydroxy-3-methylpentan-2-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 91636761
2-(4-oxoquinazolin-3-yl)-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 844929
methyl 3-oxo-5-(4-oxoquinazolin-3-yl)pentanoate
CID 46949976
methyl (2S)-2-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]-4-methylpentanoate
CID 45490464
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 16573183
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
CID 18142239
N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate (CID 39723313) is methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is GEEKAMKQPXKCAU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-21(27)18(13-15-7-3-2-4-8-15)23-19(25)11-12-24-14-22-17-10-6-5-9-16(17)20(24)26/h2-10,14,18H,11-13H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 379.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 39723313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).