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

C30H37N3O7 — CID 11103613

IUPAC(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H37N3O7/c1-6-39-27(36)25-20(2)32(18-21-13-9-7-10-14-21)29(38)33(19-22-15-11-8-12-16-22)24(25)17-23(26(34)35)31-28(37)40-30(3,4)5/h7-16,23-24H,6,17-19H2,1-5H3,(H,31,37)(H,34,35)/t23-,24?/m0/s1
InChIKeyWWHCDHAWLVVREU-UXMRNZNESA-N
MW551.64 g/mol
LogP4.70
Rot. Bonds10

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

(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11103613) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11103613
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H37N3O7/c1-6-39-27(36)25-20(2)32(18-21-13-9-7-10-14-21)29(38)33(19-22-15-11-8-12-16-22)24(25)17-23(26(34)35)31-28(37)40-30(3,4)5/h7-16,23-24H,6,17-19H2,1-5H3,(H,31,37)(H,34,35)/t23-,24?/m0/s1
InChIKeyWWHCDHAWLVVREU-UXMRNZNESA-N
XLogP4.70
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(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
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate
CID 101061388
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (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) is (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WWHCDHAWLVVREU-UXMRNZNESA-N. The full InChI is InChI=1S/C30H37N3O7/c1-6-39-27(36)25-20(2)32(18-21-13-9-7-10-14-21)29(38)33(19-22-15-11-8-12-16-22)24(25)17-23(26(34)35)31-28(37)40-30(3,4)5/h7-16,23-24H,6,17-19H2,1-5H3,(H,31,37)(H,34,35)/t23-,24?/m0/s1.
What are the key properties of (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).