(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid

C9H18NO5P — CID 88508906

IUPAC(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid
SMILESCCCC/C(=C\C(N)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-2-3-4-7(6-16(13,14)15)5-8(10)9(11)12/h5,8H,2-4,6,10H2,1H3,(H,11,12)(H2,13,14,15)/b7-5+
InChIKeyIKVYCAOCHOYITC-FNORWQNLSA-N
MW251.22 g/mol
LogP0.69
Rot. Bonds7

About (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid

(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid (PubChem CID 88508906) has the molecular formula C9H18NO5P and a molecular weight of 251.22 g/mol. Its IUPAC name is (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid
PubChem CID88508906
Molecular FormulaC9H18NO5P
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid
SMILESCCCC/C(=C\C(N)C(=O)O)CP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-2-3-4-7(6-16(13,14)15)5-8(10)9(11)12/h5,8H,2-4,6,10H2,1H3,(H,11,12)(H2,13,14,15)/b7-5+
InChIKeyIKVYCAOCHOYITC-FNORWQNLSA-N
XLogP0.69
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-(phosphonomethyl)hept-3-enoic acid
CID 171319241
(E,2R)-2-amino-4-methyl-7-phosphonohept-3-enoic acid
CID 88509040
2-amino-4-methyl-5-phosphononon-3-enoic acid
CID 175126578
(E,2R)-2-amino-4-fluoro-5-phosphonopent-3-enoic acid
CID 18647022
(E,2S)-2-aminooct-3-enoic acid
CID 134212552
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
2,3-dihydroxybutanedioic acid;phosphoric acid;tetradecanoic acid
CID 175156332
(E,2R)-2-amino-5-phosphonopent-3-enoic acid
CID 14061809
(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
CID 173220957
(E,2R)-2-amino-7-phosphonohept-3-enoic acid
CID 88508783
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-aminopentanoic acid;pentanoic acid
CID 158644900

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid?
The IUPAC name of (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid (CID 88508906) is (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid.
What is the SMILES notation for (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid?
The canonical SMILES for (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid is CCCC/C(=C\C(N)C(=O)O)CP(=O)(O)O.
What is the InChIKey of (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid?
The InChIKey is IKVYCAOCHOYITC-FNORWQNLSA-N. The full InChI is InChI=1S/C9H18NO5P/c1-2-3-4-7(6-16(13,14)15)5-8(10)9(11)12/h5,8H,2-4,6,10H2,1H3,(H,11,12)(H2,13,14,15)/b7-5+.
What are the key properties of (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid?
(E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid has a molecular weight of 251.22 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-(phosphonomethyl)oct-3-enoic acid is sourced from PubChem (CID 88508906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).