2-aminohexanedioic acid;2-oxohexanedioic acid;urea

C13H23N3O10 — CID 175488248

IUPAC2-aminohexanedioic acid;2-oxohexanedioic acid;urea
SMILESNC(CCCC(=O)O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5.CH4N2O/c2*7-4(6(10)11)2-1-3-5(8)9;2-1(3)4/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);(H4,2,3,4)
InChIKeyHTUSEOBFRKLLAL-UHFFFAOYSA-N
MW381.34 g/mol
LogP-1.43
Rot. Bonds10

About 2-aminohexanedioic acid;2-oxohexanedioic acid;urea

2-aminohexanedioic acid;2-oxohexanedioic acid;urea (PubChem CID 175488248) has the molecular formula C13H23N3O10 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-aminohexanedioic acid;2-oxohexanedioic acid;urea.

Molecular Properties

Compound Name2-aminohexanedioic acid;2-oxohexanedioic acid;urea
PubChem CID175488248
Molecular FormulaC13H23N3O10
Molecular Weight381.34 g/mol
Exact Mass381.14
IUPAC Name2-aminohexanedioic acid;2-oxohexanedioic acid;urea
SMILESNC(CCCC(=O)O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5.CH4N2O/c2*7-4(6(10)11)2-1-3-5(8)9;2-1(3)4/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);(H4,2,3,4)
InChIKeyHTUSEOBFRKLLAL-UHFFFAOYSA-N
XLogP-1.43
TPSA261.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
disodium;2-aminohexanedioic acid;hydride
CID 174674537
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
CID 158953079
(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 162161622
(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924
2-aminopentanoic acid;pentanoic acid
CID 158644900
bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanedioic acid;2-oxohexanedioic acid;urea?
The IUPAC name of 2-aminohexanedioic acid;2-oxohexanedioic acid;urea (CID 175488248) is 2-aminohexanedioic acid;2-oxohexanedioic acid;urea.
What is the SMILES notation for 2-aminohexanedioic acid;2-oxohexanedioic acid;urea?
The canonical SMILES for 2-aminohexanedioic acid;2-oxohexanedioic acid;urea is NC(CCCC(=O)O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)C(=O)O.
What is the InChIKey of 2-aminohexanedioic acid;2-oxohexanedioic acid;urea?
The InChIKey is HTUSEOBFRKLLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C6H8O5.CH4N2O/c2*7-4(6(10)11)2-1-3-5(8)9;2-1(3)4/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);(H4,2,3,4).
What are the key properties of 2-aminohexanedioic acid;2-oxohexanedioic acid;urea?
2-aminohexanedioic acid;2-oxohexanedioic acid;urea has a molecular weight of 381.34 g/mol, XLogP of -1.43, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanedioic acid;2-oxohexanedioic acid;urea is sourced from PubChem (CID 175488248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).