[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate

C12H17NO10P2-2 — CID 23421513

IUPAC[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
SMILESO=C(NCCCCC(O)(P(=O)([O-])O)P(=O)([O-])O)c1cccc(O)c1O
InChIInChI=1S/C12H19NO10P2/c14-9-5-3-4-8(10(9)15)11(16)13-7-2-1-6-12(17,24(18,19)20)25(21,22)23/h3-5,14-15,17H,1-2,6-7H2,(H,13,16)(H2,18,19,20)(H2,21,22,23)/p-2
InChIKeyPZMAJWGHGBSIRU-UHFFFAOYSA-L
MW397.21 g/mol
LogP-1.26
Rot. Bonds8

About [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate

[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate (PubChem CID 23421513) has the molecular formula C12H17NO10P2-2 and a molecular weight of 397.21 g/mol. Its IUPAC name is [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
PubChem CID23421513
Molecular FormulaC12H17NO10P2-2
Molecular Weight397.21 g/mol
Exact Mass397.03
IUPAC Name[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
SMILESO=C(NCCCCC(O)(P(=O)([O-])O)P(=O)([O-])O)c1cccc(O)c1O
InChIInChI=1S/C12H19NO10P2/c14-9-5-3-4-8(10(9)15)11(16)13-7-2-1-6-12(17,24(18,19)20)25(21,22)23/h3-5,14-15,17H,1-2,6-7H2,(H,13,16)(H2,18,19,20)(H2,21,22,23)/p-2
InChIKeyPZMAJWGHGBSIRU-UHFFFAOYSA-L
XLogP-1.26
TPSA210.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.21
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-(2-cyclopropylethyl)-2,3-dihydroxybenzamide
CID 114344475
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
CID 114171525
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288

Frequently Asked Questions

What is the IUPAC name of [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate?
The IUPAC name of [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate (CID 23421513) is [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate.
What is the SMILES notation for [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate?
The canonical SMILES for [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate is O=C(NCCCCC(O)(P(=O)([O-])O)P(=O)([O-])O)c1cccc(O)c1O.
What is the InChIKey of [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate?
The InChIKey is PZMAJWGHGBSIRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H19NO10P2/c14-9-5-3-4-8(10(9)15)11(16)13-7-2-1-6-12(17,24(18,19)20)25(21,22)23/h3-5,14-15,17H,1-2,6-7H2,(H,13,16)(H2,18,19,20)(H2,21,22,23)/p-2.
What are the key properties of [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate?
[5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate has a molecular weight of 397.21 g/mol, XLogP of -1.26, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,3-dihydroxybenzoyl)amino]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate is sourced from PubChem (CID 23421513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).