methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate

C23H24N4O4 — CID 96533755

IUPACmethyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)c1ccccc1
InChIInChI=1S/C23H24N4O4/c1-16(21(28)31-2)20(18-9-4-3-5-10-18)26-22(29)25-19-11-6-8-17(14-19)15-27-13-7-12-24-23(27)30/h3-14,16,20H,15H2,1-2H3,(H2,25,26,29)/t16-,20-/m0/s1
InChIKeyYBTUATCRSRXGFC-JXFKEZNVSA-N
MW420.47 g/mol
LogP2.96
Rot. Bonds7

About methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 96533755) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID96533755
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Namemethyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)c1ccccc1
InChIInChI=1S/C23H24N4O4/c1-16(21(28)31-2)20(18-9-4-3-5-10-18)26-22(29)25-19-11-6-8-17(14-19)15-27-13-7-12-24-23(27)30/h3-14,16,20H,15H2,1-2H3,(H2,25,26,29)/t16-,20-/m0/s1
InChIKeyYBTUATCRSRXGFC-JXFKEZNVSA-N
XLogP2.96
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate
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CID 52909829
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CID 97245249
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
(3R,5R)-3,5-dimethyl-N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxamide
CID 94153158
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 96533755) is methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@@H](C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is YBTUATCRSRXGFC-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16(21(28)31-2)20(18-9-4-3-5-10-18)26-22(29)25-19-11-6-8-17(14-19)15-27-13-7-12-24-23(27)30/h3-14,16,20H,15H2,1-2H3,(H2,25,26,29)/t16-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate?
methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 96533755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).