2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid

C14H20N2O8 — CID 89081388

IUPAC2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Oc1ccc(CCCON(O)O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O8/c1-9(17)12(13(18)19)15-14(20)24-11-6-4-10(5-7-11)3-2-8-23-16(21)22/h4-7,9,12,17,21-22H,2-3,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKGEPJUAFAQKPSZ-UHFFFAOYSA-N
MW344.32 g/mol
LogP0.55
Rot. Bonds9

About 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid

2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid (PubChem CID 89081388) has the molecular formula C14H20N2O8 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid
PubChem CID89081388
Molecular FormulaC14H20N2O8
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Oc1ccc(CCCON(O)O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O8/c1-9(17)12(13(18)19)15-14(20)24-11-6-4-10(5-7-11)3-2-8-23-16(21)22/h4-7,9,12,17,21-22H,2-3,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKGEPJUAFAQKPSZ-UHFFFAOYSA-N
XLogP0.55
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.55
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'}

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Related Compounds

(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
CID 86699909
2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
CID 89081572
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid (CID 89081388) is 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)Oc1ccc(CCCON(O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid?
The InChIKey is KGEPJUAFAQKPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O8/c1-9(17)12(13(18)19)15-14(20)24-11-6-4-10(5-7-11)3-2-8-23-16(21)22/h4-7,9,12,17,21-22H,2-3,8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid?
2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid has a molecular weight of 344.32 g/mol, XLogP of 0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 89081388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).