(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C29H35N3O7 — CID 11763238

IUPAC(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35N3O7/c1-6-38-26(35)22-19(2)31(17-20-13-9-7-10-14-20)28(37)32(18-21-15-11-8-12-16-21)24(22)23(25(33)34)30-27(36)39-29(3,4)5/h7-16,23-24H,6,17-18H2,1-5H3,(H,30,36)(H,33,34)/t23-,24+/m0/s1
InChIKeyBMISAYKARYZUGF-BJKOFHAPSA-N
MW537.61 g/mol
LogP4.31
Rot. Bonds9

About (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 11763238) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID11763238
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35N3O7/c1-6-38-26(35)22-19(2)31(17-20-13-9-7-10-14-20)28(37)32(18-21-15-11-8-12-16-21)24(22)23(25(33)34)30-27(36)39-29(3,4)5/h7-16,23-24H,6,17-18H2,1-5H3,(H,30,36)(H,33,34)/t23-,24+/m0/s1
InChIKeyBMISAYKARYZUGF-BJKOFHAPSA-N
XLogP4.31
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11103613
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70169726
benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
CID 20748871
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
ethyl 3-benzyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]imidazole-4-carboxylate
CID 59517463
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 11763238) is (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is BMISAYKARYZUGF-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-6-38-26(35)22-19(2)31(17-20-13-9-7-10-14-20)28(37)32(18-21-15-11-8-12-16-21)24(22)23(25(33)34)30-27(36)39-29(3,4)5/h7-16,23-24H,6,17-18H2,1-5H3,(H,30,36)(H,33,34)/t23-,24+/m0/s1.
What are the key properties of (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 537.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 11763238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).