6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid

C14H28N2O8P2 — CID 87492563

IUPAC6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
SMILESC=CC(CN(CC(C=C)P(=O)(O)O)C(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H28N2O8P2/c1-3-11(25(19,20)21)9-16(10-12(4-2)26(22,23)24)13(14(17)18)7-5-6-8-15/h3-4,11-13H,1-2,5-10,15H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVMDXTCFYHMRJAK-UHFFFAOYSA-N
MW414.33 g/mol
LogP0.34
Rot. Bonds14

About 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid

6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid (PubChem CID 87492563) has the molecular formula C14H28N2O8P2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
PubChem CID87492563
Molecular FormulaC14H28N2O8P2
Molecular Weight414.33 g/mol
Exact Mass414.13
IUPAC Name6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
SMILESC=CC(CN(CC(C=C)P(=O)(O)O)C(CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H28N2O8P2/c1-3-11(25(19,20)21)9-16(10-12(4-2)26(22,23)24)13(14(17)18)7-5-6-8-15/h3-4,11-13H,1-2,5-10,15H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVMDXTCFYHMRJAK-UHFFFAOYSA-N
XLogP0.34
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
CID 87479009
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
(2S)-6-amino-2-[hydroxy(phosphono)amino]hexanoic acid
CID 54536172
(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
CID 87496174
6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
CID 87476730
2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
CID 141447333
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid (CID 87492563) is 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid is C=CC(CN(CC(C=C)P(=O)(O)O)C(CCCCN)C(=O)O)P(=O)(O)O.
What is the InChIKey of 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid?
The InChIKey is VMDXTCFYHMRJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O8P2/c1-3-11(25(19,20)21)9-16(10-12(4-2)26(22,23)24)13(14(17)18)7-5-6-8-15/h3-4,11-13H,1-2,5-10,15H2,(H,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid?
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid has a molecular weight of 414.33 g/mol, XLogP of 0.34, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid is sourced from PubChem (CID 87492563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).