3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate

C17H29O9P — CID 91357711

IUPAC3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)C.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.C8H14O3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;1-6(9)5-7(10)11-8(2,3)4/h1-6H2,(H,10,11)(H,12,13)(H,14,15);5H2,1-4H3
InChIKeyBVJRFUVKHWUVBO-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.20
Rot. Bonds11

About 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate (PubChem CID 91357711) has the molecular formula C17H29O9P and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
PubChem CID91357711
Molecular FormulaC17H29O9P
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)C.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.C8H14O3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;1-6(9)5-7(10)11-8(2,3)4/h1-6H2,(H,10,11)(H,12,13)(H,14,15);5H2,1-4H3
InChIKeyBVJRFUVKHWUVBO-UHFFFAOYSA-N
XLogP2.20
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
tert-butyl 2-(methylamino)acetate;2-(methylamino)acetic acid
CID 165001010
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 71382387
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate (CID 91357711) is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate is CC(=O)CC(=O)OC(C)(C)C.O=C(O)CCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate?
The InChIKey is BVJRFUVKHWUVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.C8H14O3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;1-6(9)5-7(10)11-8(2,3)4/h1-6H2,(H,10,11)(H,12,13)(H,14,15);5H2,1-4H3.
What are the key properties of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate?
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate has a molecular weight of 408.38 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate is sourced from PubChem (CID 91357711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).