2-(chloromethoxycarbonylamino)pentanedioic acid

C7H10ClNO6 — CID 150490769

IUPAC2-(chloromethoxycarbonylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OCCl)C(=O)O
InChIInChI=1S/C7H10ClNO6/c8-3-15-7(14)9-4(6(12)13)1-2-5(10)11/h4H,1-3H2,(H,9,14)(H,10,11)(H,12,13)
InChIKeyHVTFDCKUGIJNNQ-UHFFFAOYSA-N
MW239.61 g/mol
LogP0.23
Rot. Bonds6

About 2-(chloromethoxycarbonylamino)pentanedioic acid

2-(chloromethoxycarbonylamino)pentanedioic acid (PubChem CID 150490769) has the molecular formula C7H10ClNO6 and a molecular weight of 239.61 g/mol. Its IUPAC name is 2-(chloromethoxycarbonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(chloromethoxycarbonylamino)pentanedioic acid
PubChem CID150490769
Molecular FormulaC7H10ClNO6
Molecular Weight239.61 g/mol
Exact Mass239.02
IUPAC Name2-(chloromethoxycarbonylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OCCl)C(=O)O
InChIInChI=1S/C7H10ClNO6/c8-3-15-7(14)9-4(6(12)13)1-2-5(10)11/h4H,1-3H2,(H,9,14)(H,10,11)(H,12,13)
InChIKeyHVTFDCKUGIJNNQ-UHFFFAOYSA-N
XLogP0.23
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.61
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
CID 79473877
5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
CID 175302418
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxycarbonylamino)pentanedioic acid?
The IUPAC name of 2-(chloromethoxycarbonylamino)pentanedioic acid (CID 150490769) is 2-(chloromethoxycarbonylamino)pentanedioic acid.
What is the SMILES notation for 2-(chloromethoxycarbonylamino)pentanedioic acid?
The canonical SMILES for 2-(chloromethoxycarbonylamino)pentanedioic acid is O=C(O)CCC(NC(=O)OCCl)C(=O)O.
What is the InChIKey of 2-(chloromethoxycarbonylamino)pentanedioic acid?
The InChIKey is HVTFDCKUGIJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO6/c8-3-15-7(14)9-4(6(12)13)1-2-5(10)11/h4H,1-3H2,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 2-(chloromethoxycarbonylamino)pentanedioic acid?
2-(chloromethoxycarbonylamino)pentanedioic acid has a molecular weight of 239.61 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxycarbonylamino)pentanedioic acid is sourced from PubChem (CID 150490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).