tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate

C21H28N4O4 — CID 71919178

IUPACtert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4/c1-14(2)17(18(26)29-21(3,4)5)24-19(27)23-16-9-6-8-15(12-16)13-25-11-7-10-22-20(25)28/h6-12,14,17H,13H2,1-5H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyNFBPQZBPRZLBAT-KRWDZBQOSA-N
MW400.48 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate

tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate (PubChem CID 71919178) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate
PubChem CID71919178
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4/c1-14(2)17(18(26)29-21(3,4)5)24-19(27)23-16-9-6-8-15(12-16)13-25-11-7-10-22-20(25)28/h6-12,14,17H,13H2,1-5H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyNFBPQZBPRZLBAT-KRWDZBQOSA-N
XLogP2.78
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 96533755
1-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 52909829
N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-propan-2-ylthiophene-2-carboxamide
CID 71887562
1-[3-(2-oxoimidazolidin-1-yl)phenyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 167757482
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 166181142
(3R,5R)-3,5-dimethyl-N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxamide
CID 94153158
1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050413
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea
CID 166197402
methyl 3-methyl-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]butanoate
CID 101206651
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111120548
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 47050348

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate (CID 71919178) is tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate is CC(C)[C@H](NC(=O)Nc1cccc(Cn2cccnc2=O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate?
The InChIKey is NFBPQZBPRZLBAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(2)17(18(26)29-21(3,4)5)24-19(27)23-16-9-6-8-15(12-16)13-25-11-7-10-22-20(25)28/h6-12,14,17H,13H2,1-5H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate has a molecular weight of 400.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 71919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).