methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate

C22H19N3O4 — CID 10715364

IUPACmethyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccnc(C(=O)c2ccccc2)n1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)18(25-21(27)16-10-6-3-7-11-16)14-17-12-13-23-20(24-17)19(26)15-8-4-2-5-9-15/h2-13,18H,14H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyQDSSOQHLYVIIKJ-SFHVURJKSA-N
MW389.41 g/mol
LogP2.22
Rot. Bonds7

About methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate

methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate (PubChem CID 10715364) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate
PubChem CID10715364
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccnc(C(=O)c2ccccc2)n1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)18(25-21(27)16-10-6-3-7-11-16)14-17-12-13-23-20(24-17)19(26)15-8-4-2-5-9-15/h2-13,18H,14H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyQDSSOQHLYVIIKJ-SFHVURJKSA-N
XLogP2.22
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid
CID 10849719
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
CID 162524147
methyl (2S,4S)-2,4,5-tribenzamidopentanoate
CID 14566783
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate
CID 139762771
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-benzamido-3-(5-methylthiophen-2-yl)propanoate
CID 139762755
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate (CID 10715364) is methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate is COC(=O)[C@H](Cc1ccnc(C(=O)c2ccccc2)n1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate?
The InChIKey is QDSSOQHLYVIIKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-22(28)18(25-21(27)16-10-6-3-7-11-16)14-17-12-13-23-20(24-17)19(26)15-8-4-2-5-9-15/h2-13,18H,14H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate?
methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate has a molecular weight of 389.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate is sourced from PubChem (CID 10715364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).