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

C11H19N2O8P — CID 177300512

IUPAC3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid
SMILESO=C(O)CCP(CCC(=O)O)CCC(=O)N(O)CC(=O)NO
InChIInChI=1S/C11H19N2O8P/c14-8(12-20)7-13(21)9(15)1-4-22(5-2-10(16)17)6-3-11(18)19/h20-21H,1-7H2,(H,12,14)(H,16,17)(H,18,19)
InChIKeyRPBOAKRGIGDTJA-UHFFFAOYSA-N
MW338.25 g/mol
LogP-0.47
Rot. Bonds11

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

3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid (PubChem CID 177300512) has the molecular formula C11H19N2O8P and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid
PubChem CID177300512
Molecular FormulaC11H19N2O8P
Molecular Weight338.25 g/mol
Exact Mass338.09
IUPAC Name3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid
SMILESO=C(O)CCP(CCC(=O)O)CCC(=O)N(O)CC(=O)NO
InChIInChI=1S/C11H19N2O8P/c14-8(12-20)7-13(21)9(15)1-4-22(5-2-10(16)17)6-3-11(18)19/h20-21H,1-7H2,(H,12,14)(H,16,17)(H,18,19)
InChIKeyRPBOAKRGIGDTJA-UHFFFAOYSA-N
XLogP-0.47
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
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'}

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Related Compounds

3-[2-carboxyethyl-[3-[hydroxy-(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]phosphanyl]propanoic acid
CID 177300528
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
CID 172915831
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
CID 87125828
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
CID 87643126
13-(hydroxyamino)-13-oxotridecanoic acid
CID 21490419
26-(hydroxyamino)-26-oxohexacosanoic acid
CID 87686862
20-(hydroxyamino)-20-oxoicosanoic acid
CID 87685101
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
(2R)-2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
CID 121439682
2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
CID 121439681

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid (CID 177300512) is 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid is O=C(O)CCP(CCC(=O)O)CCC(=O)N(O)CC(=O)NO.
What is the InChIKey of 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid?
The InChIKey is RPBOAKRGIGDTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O8P/c14-8(12-20)7-13(21)9(15)1-4-22(5-2-10(16)17)6-3-11(18)19/h20-21H,1-7H2,(H,12,14)(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid?
3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid has a molecular weight of 338.25 g/mol, XLogP of -0.47, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid is sourced from PubChem (CID 177300512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).