(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid

C17H28N2O10 — CID 175853164

IUPAC(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O10/c1-16(2,3)28-14(25)19(15(26)29-17(4,5)6)27-9-11(20)18-10(13(23)24)7-8-12(21)22/h10H,7-9H2,1-6H3,(H,18,20)(H,21,22)(H,23,24)/t10-/m0/s1
InChIKeyYPNGFEXBZZHLCS-JTQLQIEISA-N
MW420.42 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid

(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid (PubChem CID 175853164) has the molecular formula C17H28N2O10 and a molecular weight of 420.42 g/mol. Its IUPAC name is (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid
PubChem CID175853164
Molecular FormulaC17H28N2O10
Molecular Weight420.42 g/mol
Exact Mass420.17
IUPAC Name(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O10/c1-16(2,3)28-14(25)19(15(26)29-17(4,5)6)27-9-11(20)18-10(13(23)24)7-8-12(21)22/h10H,7-9H2,1-6H3,(H,18,20)(H,21,22)(H,23,24)/t10-/m0/s1
InChIKeyYPNGFEXBZZHLCS-JTQLQIEISA-N
XLogP1.52
TPSA168.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid (CID 175853164) is (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid is CC(C)(C)OC(=O)N(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid?
The InChIKey is YPNGFEXBZZHLCS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H28N2O10/c1-16(2,3)28-14(25)19(15(26)29-17(4,5)6)27-9-11(20)18-10(13(23)24)7-8-12(21)22/h10H,7-9H2,1-6H3,(H,18,20)(H,21,22)(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid?
(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid has a molecular weight of 420.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid is sourced from PubChem (CID 175853164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).