(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid

C20H33NO10 — CID 141136365

IUPAC(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid
SMILES[2H]CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C[2H])[C@@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C[2H]
InChIInChI=1S/C20H33NO10/c1-17(2,3)29-14(26)20(13(24)25,11-10-12(22)23)21(15(27)30-18(4,5)6)16(28)31-19(7,8)9/h10-11H2,1-9H3,(H,22,23)(H,24,25)/t20-/m0/s1/i1D,4D,7D
InChIKeyXGXCIIOOMYYIMF-UJJSIDGVSA-N
MW450.50 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid

(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid (PubChem CID 141136365) has the molecular formula C20H33NO10 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid
PubChem CID141136365
Molecular FormulaC20H33NO10
Molecular Weight450.50 g/mol
Exact Mass450.23
IUPAC Name(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid
SMILES[2H]CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C[2H])[C@@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C[2H]
InChIInChI=1S/C20H33NO10/c1-17(2,3)29-14(26)20(13(24)25,11-10-12(22)23)21(15(27)30-18(4,5)6)16(28)31-19(7,8)9/h10-11H2,1-9H3,(H,22,23)(H,24,25)/t20-/m0/s1/i1D,4D,7D
InChIKeyXGXCIIOOMYYIMF-UJJSIDGVSA-N
XLogP3.19
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-2-methylpentanoate
CID 59622349
(2R)-2-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanedioic acid
CID 150668829
(2R)-2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 176133019
N(Boc2)Glu(4S-Me)-OtBu
CID 12003850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid?
The IUPAC name of (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid (CID 141136365) is (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid.
What is the SMILES notation for (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid?
The canonical SMILES for (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid is [2H]CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C[2H])[C@@](CCC(=O)O)(C(=O)O)C(=O)OC(C)(C)C[2H].
What is the InChIKey of (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid?
The InChIKey is XGXCIIOOMYYIMF-UJJSIDGVSA-N. The full InChI is InChI=1S/C20H33NO10/c1-17(2,3)29-14(26)20(13(24)25,11-10-12(22)23)21(15(27)30-18(4,5)6)16(28)31-19(7,8)9/h10-11H2,1-9H3,(H,22,23)(H,24,25)/t20-/m0/s1/i1D,4D,7D.
What are the key properties of (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid?
(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid has a molecular weight of 450.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid is sourced from PubChem (CID 141136365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).