6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid

C9H19N2O5P — CID 87476730

IUPAC6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
SMILESC=CC(NC(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19N2O5P/c1-2-8(17(14,15)16)11-7(9(12)13)5-3-4-6-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16)
InChIKeyVWDASUZVVIBGND-UHFFFAOYSA-N
MW266.23 g/mol
LogP-0.15
Rot. Bonds9

About 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid

6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid (PubChem CID 87476730) has the molecular formula C9H19N2O5P and a molecular weight of 266.23 g/mol. Its IUPAC name is 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
PubChem CID87476730
Molecular FormulaC9H19N2O5P
Molecular Weight266.23 g/mol
Exact Mass266.10
IUPAC Name6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
SMILESC=CC(NC(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19N2O5P/c1-2-8(17(14,15)16)11-7(9(12)13)5-3-4-6-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16)
InChIKeyVWDASUZVVIBGND-UHFFFAOYSA-N
XLogP-0.15
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid
CID 87493317
6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
CID 87479009
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
CID 87496174
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024
6-amino-2-(1-aminoethylamino)hexanoic acid
CID 87754048
(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid
CID 102122360
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-5-amino-2-(ethenylamino)pentanoic acid
CID 172797723
(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid
CID 175733875
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-6-amino-2-[(1-methoxy-1-oxopropan-2-yl)amino]hexanoic acid
CID 18605801

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid?
The IUPAC name of 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid (CID 87476730) is 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid?
The canonical SMILES for 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid is C=CC(NC(CCCCN)C(=O)O)P(=O)(O)O.
What is the InChIKey of 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid?
The InChIKey is VWDASUZVVIBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O5P/c1-2-8(17(14,15)16)11-7(9(12)13)5-3-4-6-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16).
What are the key properties of 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid?
6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid has a molecular weight of 266.23 g/mol, XLogP of -0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid is sourced from PubChem (CID 87476730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).