acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid

C10H21N3O5 — CID 22794530

IUPACacetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
SMILESCC(=O)O.NCC(=O)C(N)CCC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O3.C2H4O2/c9-4-7(12)5(10)2-1-3-6(11)8(13)14;1-2(3)4/h5-6H,1-4,9-11H2,(H,13,14);1H3,(H,3,4)/t5?,6-;/m0./s1
InChIKeyNBLWAGYMZIDBNJ-PQAGPIFVSA-N
MW263.29 g/mol
LogP-1.49
Rot. Bonds7

About acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid

acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid (PubChem CID 22794530) has the molecular formula C10H21N3O5 and a molecular weight of 263.29 g/mol. Its IUPAC name is acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
PubChem CID22794530
Molecular FormulaC10H21N3O5
Molecular Weight263.29 g/mol
Exact Mass263.15
IUPAC Nameacetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
SMILESCC(=O)O.NCC(=O)C(N)CCC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O3.C2H4O2/c9-4-7(12)5(10)2-1-3-6(11)8(13)14;1-2(3)4/h5-6H,1-4,9-11H2,(H,13,14);1H3,(H,3,4)/t5?,6-;/m0./s1
InChIKeyNBLWAGYMZIDBNJ-PQAGPIFVSA-N
XLogP-1.49
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-diaminoheptanedioic acid
CID 865
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
zinc 2,5-diaminopentanoic acid
CID 56838280
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid?
The IUPAC name of acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid (CID 22794530) is acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid.
What is the SMILES notation for acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid?
The canonical SMILES for acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid is CC(=O)O.NCC(=O)C(N)CCC[C@H](N)C(=O)O.
What is the InChIKey of acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid?
The InChIKey is NBLWAGYMZIDBNJ-PQAGPIFVSA-N. The full InChI is InChI=1S/C8H17N3O3.C2H4O2/c9-4-7(12)5(10)2-1-3-6(11)8(13)14;1-2(3)4/h5-6H,1-4,9-11H2,(H,13,14);1H3,(H,3,4)/t5?,6-;/m0./s1.
What are the key properties of acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid?
acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid has a molecular weight of 263.29 g/mol, XLogP of -1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid is sourced from PubChem (CID 22794530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).