carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid

C11H23NO15P2 — CID 161417548

IUPACcarbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid
SMILESCO.O=C(O)CCCP(=O)(O)O.O=C(O)CN(CC(=O)O)CP(=O)(O)O.O=C=O
InChIInChI=1S/C5H10NO7P.C4H9O5P.CO2.CH4O/c7-4(8)1-6(2-5(9)10)3-14(11,12)13;5-4(6)2-1-3-10(7,8)9;2-1-3;1-2/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1-3H2,(H,5,6)(H2,7,8,9);;2H,1H3
InChIKeyVWHAACLNMINIJQ-UHFFFAOYSA-N
MW471.25 g/mol
LogP-2.35
Rot. Bonds10

About carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid

carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid (PubChem CID 161417548) has the molecular formula C11H23NO15P2 and a molecular weight of 471.25 g/mol. Its IUPAC name is carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid.

Molecular Properties

Compound Namecarbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid
PubChem CID161417548
Molecular FormulaC11H23NO15P2
Molecular Weight471.25 g/mol
Exact Mass471.05
IUPAC Namecarbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid
SMILESCO.O=C(O)CCCP(=O)(O)O.O=C(O)CN(CC(=O)O)CP(=O)(O)O.O=C=O
InChIInChI=1S/C5H10NO7P.C4H9O5P.CO2.CH4O/c7-4(8)1-6(2-5(9)10)3-14(11,12)13;5-4(6)2-1-3-10(7,8)9;2-1-3;1-2/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1-3H2,(H,5,6)(H2,7,8,9);;2H,1H3
InChIKeyVWHAACLNMINIJQ-UHFFFAOYSA-N
XLogP-2.35
TPSA284.57 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.25
LogP ≤ 5-2.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
17-phosphonoheptadecanoic acid
CID 87457522
33-phosphonotritriacontanoic acid
CID 87686825
10-phosphonodecanoic acid
CID 87400342
2-[[hydroxy(methoxy)phosphoryl]methyl-(phosphonomethyl)amino]acetic acid
CID 58503097
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
CID 88599589
3-phosphonopropanoic acid;zirconium
CID 88720720
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbon dioxide
CID 90013601
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;icosakis(pentanoic acid)
CID 173206314
methanol;tridecanedioic acid
CID 175511493
[4-[ethyl(hydroxy)amino]-4-oxobutyl]phosphonic acid
CID 46223609

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid?
The IUPAC name of carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid (CID 161417548) is carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid.
What is the SMILES notation for carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid?
The canonical SMILES for carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid is CO.O=C(O)CCCP(=O)(O)O.O=C(O)CN(CC(=O)O)CP(=O)(O)O.O=C=O.
What is the InChIKey of carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid?
The InChIKey is VWHAACLNMINIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO7P.C4H9O5P.CO2.CH4O/c7-4(8)1-6(2-5(9)10)3-14(11,12)13;5-4(6)2-1-3-10(7,8)9;2-1-3;1-2/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1-3H2,(H,5,6)(H2,7,8,9);;2H,1H3.
What are the key properties of carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid?
carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid has a molecular weight of 471.25 g/mol, XLogP of -2.35, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid is sourced from PubChem (CID 161417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).