3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid

C12H20NO8P — CID 177300528

IUPAC3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid
SMILESCOC(=O)CN(O)C(=O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H20NO8P/c1-21-12(19)8-13(20)9(14)2-5-22(6-3-10(15)16)7-4-11(17)18/h20H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKXUITLDDRHTPJX-UHFFFAOYSA-N
MW337.27 g/mol
LogP0.20
Rot. Bonds11

About 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid

3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid (PubChem CID 177300528) has the molecular formula C12H20NO8P and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid
PubChem CID177300528
Molecular FormulaC12H20NO8P
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Name3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid
SMILESCOC(=O)CN(O)C(=O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H20NO8P/c1-21-12(19)8-13(20)9(14)2-5-22(6-3-10(15)16)7-4-11(17)18/h20H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKXUITLDDRHTPJX-UHFFFAOYSA-N
XLogP0.20
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid 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

3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid
CID 177300512
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
CID 172915831
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
CID 91357711
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
6-[bis(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 86014416
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
3-[4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 61192445
benzene;2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 158824868
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid (CID 177300528) is 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid is COC(=O)CN(O)C(=O)CCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid?
The InChIKey is KXUITLDDRHTPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO8P/c1-21-12(19)8-13(20)9(14)2-5-22(6-3-10(15)16)7-4-11(17)18/h20H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid?
3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid has a molecular weight of 337.27 g/mol, XLogP of 0.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid is sourced from PubChem (CID 177300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).