5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid

C11H20N2O9P2 — CID 87490662

IUPAC5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
SMILESC=CC(N(C(CCC(N)=O)C(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H20N2O9P2/c1-3-9(23(17,18)19)13(10(4-2)24(20,21)22)7(11(15)16)5-6-8(12)14/h3-4,7,9-10H,1-2,5-6H2,(H2,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyKXLSDDNMKQBKAU-UHFFFAOYSA-N
MW386.23 g/mol
LogP-0.61
Rot. Bonds11

About 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid

5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid (PubChem CID 87490662) has the molecular formula C11H20N2O9P2 and a molecular weight of 386.23 g/mol. Its IUPAC name is 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
PubChem CID87490662
Molecular FormulaC11H20N2O9P2
Molecular Weight386.23 g/mol
Exact Mass386.06
IUPAC Name5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
SMILESC=CC(N(C(CCC(N)=O)C(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H20N2O9P2/c1-3-9(23(17,18)19)13(10(4-2)24(20,21)22)7(11(15)16)5-6-8(12)14/h3-4,7,9-10H,1-2,5-6H2,(H2,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyKXLSDDNMKQBKAU-UHFFFAOYSA-N
XLogP-0.61
TPSA198.69 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
2-[bis(1-phosphonoprop-2-enyl)amino]propanoic acid
CID 87495989
5-amino-5-oxo-2-(1-phosphonoprop-2-enylamino)pentanoic acid
CID 87478022
5-(diaminomethylideneamino)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanoic acid
CID 87477675
(2S)-5-amino-2-[methyl(prop-2-enyl)amino]-5-oxopentanoic acid
CID 87879167
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
6-amino-2-[bis(2-phosphonobut-3-enyl)amino]hexanoic acid
CID 87492563
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
5-amino-2-(3-amino-3-oxopropyl)-5-oxopentanoic acid
CID 100986466
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
(2R)-5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxypentanoic acid
CID 87501515

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid (CID 87490662) is 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid is C=CC(N(C(CCC(N)=O)C(=O)O)C(C=C)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid?
The InChIKey is KXLSDDNMKQBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O9P2/c1-3-9(23(17,18)19)13(10(4-2)24(20,21)22)7(11(15)16)5-6-8(12)14/h3-4,7,9-10H,1-2,5-6H2,(H2,12,14)(H,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid?
5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid has a molecular weight of 386.23 g/mol, XLogP of -0.61, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 87490662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).