(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid

C16H27NO9 — CID 158254947

IUPAC(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
SMILESN[C@@H](CCCCCC(=O)O)C(=O)O.O=C(O)CCCCCC(=O)C(=O)O
InChIInChI=1S/C8H15NO4.C8H12O5/c2*9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13);1-5H2,(H,10,11)(H,12,13)/t6-;/m0./s1
InChIKeyGHDZUEGIZVYSAM-RGMNGODLSA-N
MW377.39 g/mol
LogP1.11
Rot. Bonds14

About (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid

(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid (PubChem CID 158254947) has the molecular formula C16H27NO9 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid.

Molecular Properties

Compound Name(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
PubChem CID158254947
Molecular FormulaC16H27NO9
Molecular Weight377.39 g/mol
Exact Mass377.17
IUPAC Name(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
SMILESN[C@@H](CCCCCC(=O)O)C(=O)O.O=C(O)CCCCCC(=O)C(=O)O
InChIInChI=1S/C8H15NO4.C8H12O5/c2*9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13);1-5H2,(H,10,11)(H,12,13)/t6-;/m0./s1
InChIKeyGHDZUEGIZVYSAM-RGMNGODLSA-N
XLogP1.11
TPSA192.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
2-aminohexanedioic acid;2-oxohexanedioic acid;urea
CID 175488248
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
CID 161168741
2-oxononadecanedioic acid
CID 19882771
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-oxotridecanedioic acid
CID 57104850
2-amino-9,10-dioxoundecanoic acid
CID 123227009
disodium;2-aminohexanedioic acid;hydride
CID 174674537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid?
The IUPAC name of (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid (CID 158254947) is (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid.
What is the SMILES notation for (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid?
The canonical SMILES for (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid is N[C@@H](CCCCCC(=O)O)C(=O)O.O=C(O)CCCCCC(=O)C(=O)O.
What is the InChIKey of (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid?
The InChIKey is GHDZUEGIZVYSAM-RGMNGODLSA-N. The full InChI is InChI=1S/C8H15NO4.C8H12O5/c2*9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13);1-5H2,(H,10,11)(H,12,13)/t6-;/m0./s1.
What are the key properties of (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid?
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid has a molecular weight of 377.39 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminooctanedioic acid;2-oxooctanedioic acid is sourced from PubChem (CID 158254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).