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

C16H24N2O9 — CID 51420869

IUPAC2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H24N2O9/c1-15(2)24-9-10(25-15)12-14(27-16(3,4)26-12)23-11(9)13(22)18-5-7(19)17-6-8(20)21/h9-12,14H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t9-,10-,11+,12+,14-/m0/s1
InChIKeyQCBKOFMARPFBBC-ROEYZRMQSA-N
MW388.37 g/mol
LogP-1.30
Rot. Bonds5

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

2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid (PubChem CID 51420869) has the molecular formula C16H24N2O9 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
PubChem CID51420869
Molecular FormulaC16H24N2O9
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Name2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H24N2O9/c1-15(2)24-9-10(25-15)12-14(27-16(3,4)26-12)23-11(9)13(22)18-5-7(19)17-6-8(20)21/h9-12,14H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t9-,10-,11+,12+,14-/m0/s1
InChIKeyQCBKOFMARPFBBC-ROEYZRMQSA-N
XLogP-1.30
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
(1S,2R,6S,8S,9R)-N-(2-amino-2-oxoethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124776090
4,4,11,11-tetramethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696387
N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3543299
(1S,2R,6R,9R)-N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 46499167
(1R,2R,6S,8R,9R)-N-(3-hydroxypropyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11901024
N-(3-hydroxypropyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3123174
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
4,4,11,11-tetramethyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3839876
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40870666

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid (CID 51420869) is 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid is CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid?
The InChIKey is QCBKOFMARPFBBC-ROEYZRMQSA-N. The full InChI is InChI=1S/C16H24N2O9/c1-15(2)24-9-10(25-15)12-14(27-16(3,4)26-12)23-11(9)13(22)18-5-7(19)17-6-8(20)21/h9-12,14H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t9-,10-,11+,12+,14-/m0/s1.
What are the key properties of 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid has a molecular weight of 388.37 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 51420869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).