2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid

C32H35NO6 — CID 110155453

IUPAC2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CC(=O)O)Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C32H35NO6/c1-32(2)27-15-13-25(18-29(34)33(20-30(35)36)19-22-9-5-3-6-10-22)38-31(27)26-17-24(14-16-28(26)39-32)37-21-23-11-7-4-8-12-23/h3-12,14,16-17,25,27,31H,13,15,18-21H2,1-2H3,(H,35,36)/t25-,27+,31-/m0/s1
InChIKeyQZLPPDHDEHXYTD-BVPGVAIFSA-N
MW529.63 g/mol
LogP5.78
Rot. Bonds9

About 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid

2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid (PubChem CID 110155453) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
PubChem CID110155453
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CC(=O)O)Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C32H35NO6/c1-32(2)27-15-13-25(18-29(34)33(20-30(35)36)19-22-9-5-3-6-10-22)38-31(27)26-17-24(14-16-28(26)39-32)37-21-23-11-7-4-8-12-23/h3-12,14,16-17,25,27,31H,13,15,18-21H2,1-2H3,(H,35,36)/t25-,27+,31-/m0/s1
InChIKeyQZLPPDHDEHXYTD-BVPGVAIFSA-N
XLogP5.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid with MolForge

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Related Compounds

(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide
CID 110166269
(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110146068
3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
CID 155989398
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
CID 70100738
N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine
CID 110076240
methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
CID 110146097
methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
CID 59941055
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
2-[benzyl-[2-(2-methylcyclohexyl)oxyacetyl]amino]acetic acid
CID 119197073
2-[[2-[ethyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772652

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid?
The IUPAC name of 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid (CID 110155453) is 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid is CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)N(CC(=O)O)Cc3ccccc3)CC[C@H]21.
What is the InChIKey of 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid?
The InChIKey is QZLPPDHDEHXYTD-BVPGVAIFSA-N. The full InChI is InChI=1S/C32H35NO6/c1-32(2)27-15-13-25(18-29(34)33(20-30(35)36)19-22-9-5-3-6-10-22)38-31(27)26-17-24(14-16-28(26)39-32)37-21-23-11-7-4-8-12-23/h3-12,14,16-17,25,27,31H,13,15,18-21H2,1-2H3,(H,35,36)/t25-,27+,31-/m0/s1.
What are the key properties of 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid?
2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid has a molecular weight of 529.63 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid is sourced from PubChem (CID 110155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).