2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid

C21H28N2O8 — CID 24876922

IUPAC2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2NC(=O)Nc2ccc(CC(=O)O)cc2)O1
InChIInChI=1S/C21H28N2O8/c1-20(2)27-10-13(29-20)16-15(17-18(28-16)31-21(3,4)30-17)23-19(26)22-12-7-5-11(6-8-12)9-14(24)25/h5-8,13,15-18H,9-10H2,1-4H3,(H,24,25)(H2,22,23,26)/t13?,15-,16+,17+,18+/m0/s1
InChIKeyKABPHBAATVPAJS-SBOVINFUSA-N
MW436.46 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid

2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid (PubChem CID 24876922) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid
PubChem CID24876922
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2NC(=O)Nc2ccc(CC(=O)O)cc2)O1
InChIInChI=1S/C21H28N2O8/c1-20(2)27-10-13(29-20)16-15(17-18(28-16)31-21(3,4)30-17)23-19(26)22-12-7-5-11(6-8-12)9-14(24)25/h5-8,13,15-18H,9-10H2,1-4H3,(H,24,25)(H2,22,23,26)/t13?,15-,16+,17+,18+/m0/s1
InChIKeyKABPHBAATVPAJS-SBOVINFUSA-N
XLogP1.83
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid with MolForge

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Related Compounds

1-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-chlorophenyl)urea
CID 24876809
1-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-nitrophenyl)urea
CID 24876925
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)urea
CID 25122170
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
CID 25122537
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(3,4-difluorophenyl)acetamide
CID 69272529
1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea
CID 24877850
N-[(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-methylprop-2-enamide
CID 22858880
N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(2,4-dichlorophenyl)acetamide
CID 24878312
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methylphenyl)sulfonylurea
CID 68940288
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 25122540
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(2,4-difluorophenyl)acetamide
CID 69270489

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid (CID 24876922) is 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2NC(=O)Nc2ccc(CC(=O)O)cc2)O1.
What is the InChIKey of 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid?
The InChIKey is KABPHBAATVPAJS-SBOVINFUSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-20(2)27-10-13(29-20)16-15(17-18(28-16)31-21(3,4)30-17)23-19(26)22-12-7-5-11(6-8-12)9-14(24)25/h5-8,13,15-18H,9-10H2,1-4H3,(H,24,25)(H2,22,23,26)/t13?,15-,16+,17+,18+/m0/s1.
What are the key properties of 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid?
2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 24876922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).