[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate

C22H29NO6 — CID 121463942

IUPAC[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(OC)cc(C(c2cc(OC)cc(OC)c2)[C@H](C)OC(=O)[C@H](C)N)c1
InChIInChI=1S/C22H29NO6/c1-13(23)22(24)29-14(2)21(15-7-17(25-3)11-18(8-15)26-4)16-9-19(27-5)12-20(10-16)28-6/h7-14,21H,23H2,1-6H3/t13-,14-/m0/s1
InChIKeyBAPIYZDUFYZSQO-KBPBESRZSA-N
MW403.48 g/mol
LogP3.13
Rot. Bonds9

About [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate

[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121463942) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
PubChem CID121463942
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(OC)cc(C(c2cc(OC)cc(OC)c2)[C@H](C)OC(=O)[C@H](C)N)c1
InChIInChI=1S/C22H29NO6/c1-13(23)22(24)29-14(2)21(15-7-17(25-3)11-18(8-15)26-4)16-9-19(27-5)12-20(10-16)28-6/h7-14,21H,23H2,1-6H3/t13-,14-/m0/s1
InChIKeyBAPIYZDUFYZSQO-KBPBESRZSA-N
XLogP3.13
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463819
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463927
[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195253
[(1R,2S)-1-(4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-aminopropanoate
CID 121463946
1,3,5-trimethoxybenzene;urea
CID 174919725
1-(3,5-dimethoxyphenyl)-2-methylprop-2-en-1-amine
CID 105005540
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837
(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059840
2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 58785891
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate (CID 121463942) is [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate is COc1cc(OC)cc(C(c2cc(OC)cc(OC)c2)[C@H](C)OC(=O)[C@H](C)N)c1.
What is the InChIKey of [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is BAPIYZDUFYZSQO-KBPBESRZSA-N. The full InChI is InChI=1S/C22H29NO6/c1-13(23)22(24)29-14(2)21(15-7-17(25-3)11-18(8-15)26-4)16-9-19(27-5)12-20(10-16)28-6/h7-14,21H,23H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate?
[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 403.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121463942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).