formyl (2S)-2,6-diaminohexanoate

C7H14N2O3 — CID 57195999

IUPACformyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC=O
InChIInChI=1S/C7H14N2O3/c8-4-2-1-3-6(9)7(11)12-5-10/h5-6H,1-4,8-9H2/t6-/m0/s1
InChIKeyUMWQBRFRPFIXBP-LURJTMIESA-N
MW174.20 g/mol
LogP-0.86
Rot. Bonds6

About formyl (2S)-2,6-diaminohexanoate

formyl (2S)-2,6-diaminohexanoate (PubChem CID 57195999) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is formyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Nameformyl (2S)-2,6-diaminohexanoate
PubChem CID57195999
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Nameformyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC=O
InChIInChI=1S/C7H14N2O3/c8-4-2-1-3-6(9)7(11)12-5-10/h5-6H,1-4,8-9H2/t6-/m0/s1
InChIKeyUMWQBRFRPFIXBP-LURJTMIESA-N
XLogP-0.86
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
acetaldehyde;(2S)-2,6-diaminohexanoic acid
CID 87191323
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
dihydroxysilyl 2,6-diaminohexanoate
CID 173078416
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
sulfamoyl 2,6-diaminohexanoate
CID 139888563

Frequently Asked Questions

What is the IUPAC name of formyl (2S)-2,6-diaminohexanoate?
The IUPAC name of formyl (2S)-2,6-diaminohexanoate (CID 57195999) is formyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for formyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for formyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC=O.
What is the InChIKey of formyl (2S)-2,6-diaminohexanoate?
The InChIKey is UMWQBRFRPFIXBP-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O3/c8-4-2-1-3-6(9)7(11)12-5-10/h5-6H,1-4,8-9H2/t6-/m0/s1.
What are the key properties of formyl (2S)-2,6-diaminohexanoate?
formyl (2S)-2,6-diaminohexanoate has a molecular weight of 174.20 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 57195999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).