ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate

C16H19N3O4 — CID 136718552

IUPACethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)NC(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H19N3O4/c1-4-23-16(22)9(2)10(3)17-15(21)13-18-12-8-6-5-7-11(12)14(20)19-13/h5-10H,4H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m1/s1
InChIKeyXGXYQWQMSMNYPB-NXEZZACHSA-N
MW317.34 g/mol
LogP1.24
Rot. Bonds5

About ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate

ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate (PubChem CID 136718552) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
PubChem CID136718552
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Nameethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)NC(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H19N3O4/c1-4-23-16(22)9(2)10(3)17-15(21)13-18-12-8-6-5-7-11(12)14(20)19-13/h5-10H,4H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m1/s1
InChIKeyXGXYQWQMSMNYPB-NXEZZACHSA-N
XLogP1.24
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate with MolForge

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Related Compounds

N-(1-hydroxypropan-2-yl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136759238
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136829251
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136802083
N-(2-hydroxy-4-methylpentyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136790311
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658789
N-[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136782968
N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136837271
N-[(2R)-2-methoxy-2-thiophen-2-ylethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136818121

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate?
The IUPAC name of ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate (CID 136718552) is ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate?
The canonical SMILES for ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate is CCOC(=O)[C@H](C)[C@@H](C)NC(=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate?
The InChIKey is XGXYQWQMSMNYPB-NXEZZACHSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-23-16(22)9(2)10(3)17-15(21)13-18-12-8-6-5-7-11(12)14(20)19-13/h5-10H,4H2,1-3H3,(H,17,21)(H,18,19,20)/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate?
ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate has a molecular weight of 317.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate is sourced from PubChem (CID 136718552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).