4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid

C19H32N2O8 — CID 166975558

IUPAC4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC12COC(O1)[C@H](NCCCC(=O)O)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C19H32N2O8/c1-17(2,3)29-16(24)21-9-19-10-25-15(28-19)12(20-8-6-7-11(22)23)13-14(19)27-18(4,5)26-13/h12-15,20H,6-10H2,1-5H3,(H,21,24)(H,22,23)/t12-,13-,14-,15?,19?/m1/s1
InChIKeySEUAWMKISUDCET-WCLOGPDFSA-N
MW416.47 g/mol
LogP0.98
Rot. Bonds7

About 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid

4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid (PubChem CID 166975558) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid
PubChem CID166975558
Molecular FormulaC19H32N2O8
Molecular Weight416.47 g/mol
Exact Mass416.22
IUPAC Name4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC12COC(O1)[C@H](NCCCC(=O)O)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C19H32N2O8/c1-17(2,3)29-16(24)21-9-19-10-25-15(28-19)12(20-8-6-7-11(22)23)13-14(19)27-18(4,5)26-13/h12-15,20H,6-10H2,1-5H3,(H,21,24)(H,22,23)/t12-,13-,14-,15?,19?/m1/s1
InChIKeySEUAWMKISUDCET-WCLOGPDFSA-N
XLogP0.98
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 129132525
tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 118520805
tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
CID 121483391
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(4-oxo-1-pyridinyl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 174154666
cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 143194126
(3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
CID 51357466
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 174154676
3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid
CID 175827971
methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate
CID 177489323
2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
CID 77340985
3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoic acid
CID 177469749
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid?
The IUPAC name of 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid (CID 166975558) is 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid is CC(C)(C)OC(=O)NCC12COC(O1)[C@H](NCCCC(=O)O)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid?
The InChIKey is SEUAWMKISUDCET-WCLOGPDFSA-N. The full InChI is InChI=1S/C19H32N2O8/c1-17(2,3)29-16(24)21-9-19-10-25-15(28-19)12(20-8-6-7-11(22)23)13-14(19)27-18(4,5)26-13/h12-15,20H,6-10H2,1-5H3,(H,21,24)(H,22,23)/t12-,13-,14-,15?,19?/m1/s1.
What are the key properties of 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid?
4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid has a molecular weight of 416.47 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid is sourced from PubChem (CID 166975558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).