[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate

C14H23N3O5 — CID 89081169

IUPAC[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
SMILESNCCCCC(N)C(=O)Oc1ccc(CCON(O)O)cc1
InChIInChI=1S/C14H23N3O5/c15-9-2-1-3-13(16)14(18)22-12-6-4-11(5-7-12)8-10-21-17(19)20/h4-7,13,19-20H,1-3,8-10,15-16H2
InChIKeyCWNQXWWIGUGGMG-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.60
Rot. Bonds10

About [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate

[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate (PubChem CID 89081169) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate.

Molecular Properties

Compound Name[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
PubChem CID89081169
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate
SMILESNCCCCC(N)C(=O)Oc1ccc(CCON(O)O)cc1
InChIInChI=1S/C14H23N3O5/c15-9-2-1-3-13(16)14(18)22-12-6-4-11(5-7-12)8-10-21-17(19)20/h4-7,13,19-20H,1-3,8-10,15-16H2
InChIKeyCWNQXWWIGUGGMG-UHFFFAOYSA-N
XLogP0.60
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.60
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(4-methylphenyl) (2S)-2,6-diaminohexanoate
CID 155774023
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
CID 122440664
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
amino (2S)-2,6-diaminohexanoate
CID 18651785
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
CID 162757829

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate?
The IUPAC name of [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate (CID 89081169) is [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate.
What is the SMILES notation for [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate?
The canonical SMILES for [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate is NCCCCC(N)C(=O)Oc1ccc(CCON(O)O)cc1.
What is the InChIKey of [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate?
The InChIKey is CWNQXWWIGUGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c15-9-2-1-3-13(16)14(18)22-12-6-4-11(5-7-12)8-10-21-17(19)20/h4-7,13,19-20H,1-3,8-10,15-16H2.
What are the key properties of [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate?
[4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate has a molecular weight of 313.35 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dihydroxyamino)oxyethyl]phenyl] 2,6-diaminohexanoate is sourced from PubChem (CID 89081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).