2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid

C14H18N2O9 — CID 89081544

IUPAC2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O
InChIInChI=1S/C14H18N2O9/c17-12(18)5-4-11(13(19)20)15-14(21)25-10-3-1-2-9(8-10)6-7-24-16(22)23/h1-3,8,11,22-23H,4-7H2,(H,15,21)(H,17,18)(H,19,20)
InChIKeyDDTDMHHEHCFBGU-UHFFFAOYSA-N
MW358.30 g/mol
LogP0.65
Rot. Bonds10

About 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid

2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid (PubChem CID 89081544) has the molecular formula C14H18N2O9 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
PubChem CID89081544
Molecular FormulaC14H18N2O9
Molecular Weight358.30 g/mol
Exact Mass358.10
IUPAC Name2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O
InChIInChI=1S/C14H18N2O9/c17-12(18)5-4-11(13(19)20)15-14(21)25-10-3-1-2-9(8-10)6-7-24-16(22)23/h1-3,8,11,22-23H,4-7H2,(H,15,21)(H,17,18)(H,19,20)
InChIKeyDDTDMHHEHCFBGU-UHFFFAOYSA-N
XLogP0.65
TPSA165.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic 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

2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
CID 89081386
2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
CID 89081572
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid (CID 89081544) is 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid is O=C(O)CCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O.
What is the InChIKey of 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid?
The InChIKey is DDTDMHHEHCFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O9/c17-12(18)5-4-11(13(19)20)15-14(21)25-10-3-1-2-9(8-10)6-7-24-16(22)23/h1-3,8,11,22-23H,4-7H2,(H,15,21)(H,17,18)(H,19,20).
What are the key properties of 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid?
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid has a molecular weight of 358.30 g/mol, XLogP of 0.65, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 89081544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).