4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid

C10H17NO10P2 — CID 173421846

IUPAC4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid
SMILESCC(N(CC=CC(=O)O)CC=CC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H17NO10P2/c1-10(22(16,17)18,23(19,20)21)11(6-2-4-8(12)13)7-3-5-9(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyNWZLORJCRPCLMB-UHFFFAOYSA-N
MW373.19 g/mol
LogP-0.40
Rot. Bonds9

About 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid

4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid (PubChem CID 173421846) has the molecular formula C10H17NO10P2 and a molecular weight of 373.19 g/mol. Its IUPAC name is 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid
PubChem CID173421846
Molecular FormulaC10H17NO10P2
Molecular Weight373.19 g/mol
Exact Mass373.03
IUPAC Name4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid
SMILESCC(N(CC=CC(=O)O)CC=CC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H17NO10P2/c1-10(22(16,17)18,23(19,20)21)11(6-2-4-8(12)13)7-3-5-9(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyNWZLORJCRPCLMB-UHFFFAOYSA-N
XLogP-0.40
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid (CID 173421846) is 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid is CC(N(CC=CC(=O)O)CC=CC(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid?
The InChIKey is NWZLORJCRPCLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO10P2/c1-10(22(16,17)18,23(19,20)21)11(6-2-4-8(12)13)7-3-5-9(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid?
4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid has a molecular weight of 373.19 g/mol, XLogP of -0.40, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxyprop-2-enyl(1,1-diphosphonoethyl)amino]but-2-enoic acid is sourced from PubChem (CID 173421846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).