6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid

C12H25N3O5 — CID 159223859

IUPAC6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCCC(=O)C(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H11NO3/c2*7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10);1-4,7H2,(H,9,10)/t5-;/m0./s1
InChIKeyKSANIUVYKZBOBK-JEDNCBNOSA-N
MW291.35 g/mol
LogP-0.70
Rot. Bonds10

About 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid

6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 159223859) has the molecular formula C12H25N3O5 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID159223859
Molecular FormulaC12H25N3O5
Molecular Weight291.35 g/mol
Exact Mass291.18
IUPAC Name6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCCC(=O)C(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H11NO3/c2*7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10);1-4,7H2,(H,9,10)/t5-;/m0./s1
InChIKeyKSANIUVYKZBOBK-JEDNCBNOSA-N
XLogP-0.70
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.70
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

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2,6-diaminohexanoic acid;titanium
CID 174642581
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid (CID 159223859) is 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid is NCCCCC(=O)C(=O)O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is KSANIUVYKZBOBK-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H11NO3/c2*7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10);1-4,7H2,(H,9,10)/t5-;/m0./s1.
What are the key properties of 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid?
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 291.35 g/mol, XLogP of -0.70, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 159223859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).