sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate

C30H47N2NaO7 — CID 23693889

IUPACsodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H]([C@H](C)NC(=O)Nc2ccc(CC(=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12.[Na+]
InChIInChI=1S/C30H48N2O7.Na/c1-5-6-7-8-9-10-11-12-13-14-19-36-28-27-26(38-30(3,4)39-27)25(37-28)21(2)31-29(35)32-23-17-15-22(16-18-23)20-24(33)34;/h15-18,21,25-28H,5-14,19-20H2,1-4H3,(H,33,34)(H2,31,32,35);/q;+1/p-1/t21-,25+,26-,27-,28-;/m0./s1
InChIKeyLKXBHISDWGPLFU-OVYXNWANSA-M
MW570.70 g/mol
LogP1.68
Rot. Bonds17

About sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate

sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate (PubChem CID 23693889) has the molecular formula C30H47N2NaO7 and a molecular weight of 570.70 g/mol. Its IUPAC name is sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate
PubChem CID23693889
Molecular FormulaC30H47N2NaO7
Molecular Weight570.70 g/mol
Exact Mass570.33
IUPAC Namesodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H]([C@H](C)NC(=O)Nc2ccc(CC(=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12.[Na+]
InChIInChI=1S/C30H48N2O7.Na/c1-5-6-7-8-9-10-11-12-13-14-19-36-28-27-26(38-30(3,4)39-27)25(37-28)21(2)31-29(35)32-23-17-15-22(16-18-23)20-24(33)34;/h15-18,21,25-28H,5-14,19-20H2,1-4H3,(H,33,34)(H2,31,32,35);/q;+1/p-1/t21-,25+,26-,27-,28-;/m0./s1
InChIKeyLKXBHISDWGPLFU-OVYXNWANSA-M
XLogP1.68
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate?
The IUPAC name of sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate (CID 23693889) is sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate?
The canonical SMILES for sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate is CCCCCCCCCCCCO[C@H]1O[C@H]([C@H](C)NC(=O)Nc2ccc(CC(=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12.[Na+].
What is the InChIKey of sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate?
The InChIKey is LKXBHISDWGPLFU-OVYXNWANSA-M. The full InChI is InChI=1S/C30H48N2O7.Na/c1-5-6-7-8-9-10-11-12-13-14-19-36-28-27-26(38-30(3,4)39-27)25(37-28)21(2)31-29(35)32-23-17-15-22(16-18-23)20-24(33)34;/h15-18,21,25-28H,5-14,19-20H2,1-4H3,(H,33,34)(H2,31,32,35);/q;+1/p-1/t21-,25+,26-,27-,28-;/m0./s1.
What are the key properties of sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate?
sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate has a molecular weight of 570.70 g/mol, XLogP of 1.68, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 23693889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).