6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid

C10H21N2O5P — CID 87479009

IUPAC6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
SMILESC=CC(CNC(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C10H21N2O5P/c1-2-8(18(15,16)17)7-12-9(10(13)14)5-3-4-6-11/h2,8-9,12H,1,3-7,11H2,(H,13,14)(H2,15,16,17)
InChIKeyRZIHWQAWZJIITE-UHFFFAOYSA-N
MW280.26 g/mol
LogP-0.11
Rot. Bonds10

About 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid

6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid (PubChem CID 87479009) has the molecular formula C10H21N2O5P and a molecular weight of 280.26 g/mol. Its IUPAC name is 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
PubChem CID87479009
Molecular FormulaC10H21N2O5P
Molecular Weight280.26 g/mol
Exact Mass280.12
IUPAC Name6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
SMILESC=CC(CNC(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C10H21N2O5P/c1-2-8(18(15,16)17)7-12-9(10(13)14)5-3-4-6-11/h2,8-9,12H,1,3-7,11H2,(H,13,14)(H2,15,16,17)
InChIKeyRZIHWQAWZJIITE-UHFFFAOYSA-N
XLogP-0.11
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.11
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)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
CID 87496174
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
CID 87476730
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
CID 87492563
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid
CID 102122360
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
CID 87855201
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid?
The IUPAC name of 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid (CID 87479009) is 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid?
The canonical SMILES for 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid is C=CC(CNC(CCCCN)C(=O)O)P(=O)(O)O.
What is the InChIKey of 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid?
The InChIKey is RZIHWQAWZJIITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O5P/c1-2-8(18(15,16)17)7-12-9(10(13)14)5-3-4-6-11/h2,8-9,12H,1,3-7,11H2,(H,13,14)(H2,15,16,17).
What are the key properties of 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid?
6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid has a molecular weight of 280.26 g/mol, XLogP of -0.11, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid is sourced from PubChem (CID 87479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).