(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid

C9H19N2O5P — CID 87496174

IUPAC(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
SMILESC=CC(CN[C@@H](CCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19N2O5P/c1-2-7(17(14,15)16)6-11-8(9(12)13)4-3-5-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16)/t7?,8-/m0/s1
InChIKeyLIJNLUWHVKJLSH-MQWKRIRWSA-N
MW266.23 g/mol
LogP-0.50
Rot. Bonds9

About (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid

(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid (PubChem CID 87496174) has the molecular formula C9H19N2O5P and a molecular weight of 266.23 g/mol. Its IUPAC name is (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
PubChem CID87496174
Molecular FormulaC9H19N2O5P
Molecular Weight266.23 g/mol
Exact Mass266.10
IUPAC Name(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
SMILESC=CC(CN[C@@H](CCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19N2O5P/c1-2-7(17(14,15)16)6-11-8(9(12)13)4-3-5-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16)/t7?,8-/m0/s1
InChIKeyLIJNLUWHVKJLSH-MQWKRIRWSA-N
XLogP-0.50
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 ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
CID 87479009
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
CID 87476730
(2S)-5-amino-2-(ethenylamino)pentanoic acid
CID 172797723
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
CID 87492563
(2R)-5-amino-2-(ethylamino)pentanoic acid
CID 143752846
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2R)-5-amino-2-formamidopentanoic acid
CID 174416809
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid (CID 87496174) is (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid is C=CC(CN[C@@H](CCCN)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid?
The InChIKey is LIJNLUWHVKJLSH-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H19N2O5P/c1-2-7(17(14,15)16)6-11-8(9(12)13)4-3-5-10/h2,7-8,11H,1,3-6,10H2,(H,12,13)(H2,14,15,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid?
(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid has a molecular weight of 266.23 g/mol, XLogP of -0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid is sourced from PubChem (CID 87496174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).