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

C11H21NO8P2 — CID 87492014

IUPAC2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
SMILESC=CC(N(C(C(=O)O)C(C)C)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H21NO8P2/c1-5-8(21(15,16)17)12(9(6-2)22(18,19)20)10(7(3)4)11(13)14/h5-10H,1-2H2,3-4H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeySDPNKQBIDGRQPU-UHFFFAOYSA-N
MW357.24 g/mol
LogP0.78
Rot. Bonds9

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

2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid (PubChem CID 87492014) has the molecular formula C11H21NO8P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
PubChem CID87492014
Molecular FormulaC11H21NO8P2
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
SMILESC=CC(N(C(C(=O)O)C(C)C)C(C=C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H21NO8P2/c1-5-8(21(15,16)17)12(9(6-2)22(18,19)20)10(7(3)4)11(13)14/h5-10H,1-2H2,3-4H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeySDPNKQBIDGRQPU-UHFFFAOYSA-N
XLogP0.78
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 50.78
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

2-[bis(1-phosphonoprop-2-enyl)amino]propanoic acid
CID 87495989
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
CID 87490662
2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid
CID 87493639
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
(2S)-2-(1-phosphonoprop-2-enylamino)propanoic acid
CID 87479265
(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 173088646
(2R)-5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxypentanoic acid
CID 87501515
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-(diphosphonoamino)-3-methylbutanedioic acid
CID 20556517

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid (CID 87492014) is 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid is C=CC(N(C(C(=O)O)C(C)C)C(C=C)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The InChIKey is SDPNKQBIDGRQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO8P2/c1-5-8(21(15,16)17)12(9(6-2)22(18,19)20)10(7(3)4)11(13)14/h5-10H,1-2H2,3-4H3,(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid has a molecular weight of 357.24 g/mol, XLogP of 0.78, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87492014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).