2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid

C11H21NO9P2 — CID 87493639

IUPAC2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid
SMILESC=CC(N(C(C=C)P(=O)(O)O)C(O)(C(=O)O)C(C)C)P(=O)(O)O
InChIInChI=1S/C11H21NO9P2/c1-5-8(22(16,17)18)12(9(6-2)23(19,20)21)11(15,7(3)4)10(13)14/h5-9,15H,1-2H2,3-4H3,(H,13,14)(H2,16,17,18)(H2,19,20,21)
InChIKeyWXPBYCJYQYZQCC-UHFFFAOYSA-N
MW373.24 g/mol
LogP0.10
Rot. Bonds9

About 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid

2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid (PubChem CID 87493639) has the molecular formula C11H21NO9P2 and a molecular weight of 373.24 g/mol. Its IUPAC name is 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid
PubChem CID87493639
Molecular FormulaC11H21NO9P2
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid
SMILESC=CC(N(C(C=C)P(=O)(O)O)C(O)(C(=O)O)C(C)C)P(=O)(O)O
InChIInChI=1S/C11H21NO9P2/c1-5-8(22(16,17)18)12(9(6-2)23(19,20)21)11(15,7(3)4)10(13)14/h5-9,15H,1-2H2,3-4H3,(H,13,14)(H2,16,17,18)(H2,19,20,21)
InChIKeyWXPBYCJYQYZQCC-UHFFFAOYSA-N
XLogP0.10
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.24
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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(1-phosphonoprop-2-enyl)amino]-2-hydroxypentanoic acid
CID 87501515
2-[bis(1-phosphonoprop-2-enyl)amino]propanoic acid
CID 87495989
(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
CID 87494090
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
CID 62819782
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
2,3,3-trimethylpent-4-enoic acid
CID 549584
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
2-but-3-en-2-yloxy-2-hydroxypropanoic acid
CID 175010207
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
CID 87490662

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid?
The IUPAC name of 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid (CID 87493639) is 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid is C=CC(N(C(C=C)P(=O)(O)O)C(O)(C(=O)O)C(C)C)P(=O)(O)O.
What is the InChIKey of 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid?
The InChIKey is WXPBYCJYQYZQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO9P2/c1-5-8(22(16,17)18)12(9(6-2)23(19,20)21)11(15,7(3)4)10(13)14/h5-9,15H,1-2H2,3-4H3,(H,13,14)(H2,16,17,18)(H2,19,20,21).
What are the key properties of 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid?
2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid has a molecular weight of 373.24 g/mol, XLogP of 0.10, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 87493639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).