bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate

C40H52N2O8S2 — CID 69337661

IUPACbis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate
SMILESC[C@@](N)(CCc1ccc(OCCCc2ccccc2)s1)COC(=O)C(O)C(O)C(=O)OC[C@](C)(N)CCc1ccc(OCCCc2ccccc2)s1
InChIInChI=1S/C40H52N2O8S2/c1-39(41,23-21-31-17-19-33(51-31)47-25-9-15-29-11-5-3-6-12-29)27-49-37(45)35(43)36(44)38(46)50-28-40(2,42)24-22-32-18-20-34(52-32)48-26-10-16-30-13-7-4-8-14-30/h3-8,11-14,17-20,35-36,43-44H,9-10,15-16,21-28,41-42H2,1-2H3/t35?,36?,39-,40-/m1/s1
InChIKeyACZYPEKJEDNQNU-PKLFNNNWSA-N
MW753.00 g/mol
LogP5.64
Rot. Bonds23

About bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate

bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate (PubChem CID 69337661) has the molecular formula C40H52N2O8S2 and a molecular weight of 753.00 g/mol. Its IUPAC name is bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate
PubChem CID69337661
Molecular FormulaC40H52N2O8S2
Molecular Weight753.00 g/mol
Exact Mass752.32
IUPAC Namebis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate
SMILESC[C@@](N)(CCc1ccc(OCCCc2ccccc2)s1)COC(=O)C(O)C(O)C(=O)OC[C@](C)(N)CCc1ccc(OCCCc2ccccc2)s1
InChIInChI=1S/C40H52N2O8S2/c1-39(41,23-21-31-17-19-33(51-31)47-25-9-15-29-11-5-3-6-12-29)27-49-37(45)35(43)36(44)38(46)50-28-40(2,42)24-22-32-18-20-34(52-32)48-26-10-16-30-13-7-4-8-14-30/h3-8,11-14,17-20,35-36,43-44H,9-10,15-16,21-28,41-42H2,1-2H3/t35?,36?,39-,40-/m1/s1
InChIKeyACZYPEKJEDNQNU-PKLFNNNWSA-N
XLogP5.64
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-(3,3-dimethylbutyl)-5-(3-phenylpropyl)thiophene
CID 88505006
2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid
CID 90923704
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
CID 10132222
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
(4S)-4-amino-3,3-dimethyl-5-oxo-5-[5-(3-phenylpropyl)thiophen-2-yl]pentanoic acid
CID 67925611
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate (CID 69337661) is bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate is C[C@@](N)(CCc1ccc(OCCCc2ccccc2)s1)COC(=O)C(O)C(O)C(=O)OC[C@](C)(N)CCc1ccc(OCCCc2ccccc2)s1.
What is the InChIKey of bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate?
The InChIKey is ACZYPEKJEDNQNU-PKLFNNNWSA-N. The full InChI is InChI=1S/C40H52N2O8S2/c1-39(41,23-21-31-17-19-33(51-31)47-25-9-15-29-11-5-3-6-12-29)27-49-37(45)35(43)36(44)38(46)50-28-40(2,42)24-22-32-18-20-34(52-32)48-26-10-16-30-13-7-4-8-14-30/h3-8,11-14,17-20,35-36,43-44H,9-10,15-16,21-28,41-42H2,1-2H3/t35?,36?,39-,40-/m1/s1.
What are the key properties of bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate?
bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate has a molecular weight of 753.00 g/mol, XLogP of 5.64, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 69337661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).