2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid

C14H18N2O9 — CID 89081572

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

About 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid

2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid (PubChem CID 89081572) has the molecular formula C14H18N2O9 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
PubChem CID89081572
Molecular FormulaC14H18N2O9
Molecular Weight358.30 g/mol
Exact Mass358.10
IUPAC Name2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Oc1cccc(CCCON(O)O)c1)C(=O)O
InChIInChI=1S/C14H18N2O9/c17-12(18)8-11(13(19)20)15-14(21)25-10-5-1-3-9(7-10)4-2-6-24-16(22)23/h1,3,5,7,11,22-23H,2,4,6,8H2,(H,15,21)(H,17,18)(H,19,20)
InChIKeyBXTVRDHDGQXADE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic 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-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
CID 89081386
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
CID 59287794
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid?
The IUPAC name of 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid (CID 89081572) is 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid.
What is the SMILES notation for 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid?
The canonical SMILES for 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid is O=C(O)CC(NC(=O)Oc1cccc(CCCON(O)O)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid?
The InChIKey is BXTVRDHDGQXADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O9/c17-12(18)8-11(13(19)20)15-14(21)25-10-5-1-3-9(7-10)4-2-6-24-16(22)23/h1,3,5,7,11,22-23H,2,4,6,8H2,(H,15,21)(H,17,18)(H,19,20).
What are the key properties of 2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid?
2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic 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-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid is sourced from PubChem (CID 89081572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).