[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C21H33NO6S — CID 7117343

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO6S/c1-14(2)10-22(17-3-4-29(26,27)12-17)18(23)11-28-19(24)20-6-15-5-16(7-20)9-21(25,8-15)13-20/h14-17,25H,3-13H2,1-2H3/t15-,16+,17-,20?,21?/m1/s1
InChIKeyRDNOOZGCWVHWPC-LNYVXCIOSA-N
MW427.56 g/mol
LogP1.53
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7117343) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7117343
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO6S/c1-14(2)10-22(17-3-4-29(26,27)12-17)18(23)11-28-19(24)20-6-15-5-16(7-20)9-21(25,8-15)13-20/h14-17,25H,3-13H2,1-2H3/t15-,16+,17-,20?,21?/m1/s1
InChIKeyRDNOOZGCWVHWPC-LNYVXCIOSA-N
XLogP1.53
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470444
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 23304190
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 98296938
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403806
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7117343) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is CC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is RDNOOZGCWVHWPC-LNYVXCIOSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-14(2)10-22(17-3-4-29(26,27)12-17)18(23)11-28-19(24)20-6-15-5-16(7-20)9-21(25,8-15)13-20/h14-17,25H,3-13H2,1-2H3/t15-,16+,17-,20?,21?/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).