2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid

C24H32N4O12 — CID 89081386

IUPAC2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
SMILESO=C(NCCCCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O)Oc1cccc(CCON(O)O)c1
InChIInChI=1S/C24H32N4O12/c29-22(30)21(26-24(32)40-20-8-4-6-18(16-20)11-14-38-28(35)36)9-1-2-12-25-23(31)39-19-7-3-5-17(15-19)10-13-37-27(33)34/h3-8,15-16,21,33-36H,1-2,9-14H2,(H,25,31)(H,26,32)(H,29,30)
InChIKeyPWYXQJYNSRBVOP-UHFFFAOYSA-N
MW568.54 g/mol
LogP2.30
Rot. Bonds17

About 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid

2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid (PubChem CID 89081386) has the molecular formula C24H32N4O12 and a molecular weight of 568.54 g/mol. Its IUPAC name is 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
PubChem CID89081386
Molecular FormulaC24H32N4O12
Molecular Weight568.54 g/mol
Exact Mass568.20
IUPAC Name2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid
SMILESO=C(NCCCCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O)Oc1cccc(CCON(O)O)c1
InChIInChI=1S/C24H32N4O12/c29-22(30)21(26-24(32)40-20-8-4-6-18(16-20)11-14-38-28(35)36)9-1-2-12-25-23(31)39-19-7-3-5-17(15-19)10-13-37-27(33)34/h3-8,15-16,21,33-36H,1-2,9-14H2,(H,25,31)(H,26,32)(H,29,30)
InChIKeyPWYXQJYNSRBVOP-UHFFFAOYSA-N
XLogP2.30
TPSA219.82 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 52.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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

2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
2-[[3-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]butanedioic acid
CID 89081572
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
CID 146513968
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
CID 170414673
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid?
The IUPAC name of 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid (CID 89081386) is 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid.
What is the SMILES notation for 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid?
The canonical SMILES for 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid is O=C(NCCCCC(NC(=O)Oc1cccc(CCON(O)O)c1)C(=O)O)Oc1cccc(CCON(O)O)c1.
What is the InChIKey of 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid?
The InChIKey is PWYXQJYNSRBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O12/c29-22(30)21(26-24(32)40-20-8-4-6-18(16-20)11-14-38-28(35)36)9-1-2-12-25-23(31)39-19-7-3-5-17(15-19)10-13-37-27(33)34/h3-8,15-16,21,33-36H,1-2,9-14H2,(H,25,31)(H,26,32)(H,29,30).
What are the key properties of 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid?
2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid has a molecular weight of 568.54 g/mol, XLogP of 2.30, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]hexanoic acid is sourced from PubChem (CID 89081386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).