(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate

C15H22NO8- — CID 7370985

IUPAC(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]
InChIInChI=1S/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/p-1/t6-,7-,8-,9-,10+,13-/m0/s1
InChIKeyFHLRNMBOHDMUAS-PROHFVSBSA-M
MW344.34 g/mol
LogP-1.36
Rot. Bonds3

About (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate

(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate (PubChem CID 7370985) has the molecular formula C15H22NO8- and a molecular weight of 344.34 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
PubChem CID7370985
Molecular FormulaC15H22NO8-
Molecular Weight344.34 g/mol
Exact Mass344.14
IUPAC Name(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]
InChIInChI=1S/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/p-1/t6-,7-,8-,9-,10+,13-/m0/s1
InChIKeyFHLRNMBOHDMUAS-PROHFVSBSA-M
XLogP-1.36
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate with MolForge

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Related Compounds

(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51667308
3-[[(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 11906179
(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163054257
4,4,11,11-tetramethyl-N-[1-(3-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3797463
2-hydroxy-1-[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-one
CID 91179854
(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 162883392
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetic acid
CID 3146275
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072284
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate (CID 7370985) is (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate is C[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate?
The InChIKey is FHLRNMBOHDMUAS-PROHFVSBSA-M. The full InChI is InChI=1S/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/p-1/t6-,7-,8-,9-,10+,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate?
(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate has a molecular weight of 344.34 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate is sourced from PubChem (CID 7370985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).