4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate

C42H49NO6 — CID 10532417

IUPAC4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate
SMILESCCC[C@@H](C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H49NO6/c1-6-16-36(40(45)47-5)38(41(46)49-42(2,3)4)39(44)37(27-31-23-25-35(26-24-31)48-30-34-21-14-9-15-22-34)43(28-32-17-10-7-11-18-32)29-33-19-12-8-13-20-33/h7-15,17-26,36-38H,6,16,27-30H2,1-5H3/t36-,37+,38?/m1/s1
InChIKeyDGCJRLSVHJIZJB-MZBIMYFUSA-N
MW663.86 g/mol
LogP8.00
Rot. Bonds17

About 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate

4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate (PubChem CID 10532417) has the molecular formula C42H49NO6 and a molecular weight of 663.86 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate
PubChem CID10532417
Molecular FormulaC42H49NO6
Molecular Weight663.86 g/mol
Exact Mass663.36
IUPAC Name4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate
SMILESCCC[C@@H](C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H49NO6/c1-6-16-36(40(45)47-5)38(41(46)49-42(2,3)4)39(44)37(27-31-23-25-35(26-24-31)48-30-34-21-14-9-15-22-34)43(28-32-17-10-7-11-18-32)29-33-19-12-8-13-20-33/h7-15,17-26,36-38H,6,16,27-30H2,1-5H3/t36-,37+,38?/m1/s1
InChIKeyDGCJRLSVHJIZJB-MZBIMYFUSA-N
XLogP8.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate (CID 10532417) is 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate is CCC[C@@H](C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate?
The InChIKey is DGCJRLSVHJIZJB-MZBIMYFUSA-N. The full InChI is InChI=1S/C42H49NO6/c1-6-16-36(40(45)47-5)38(41(46)49-42(2,3)4)39(44)37(27-31-23-25-35(26-24-31)48-30-34-21-14-9-15-22-34)43(28-32-17-10-7-11-18-32)29-33-19-12-8-13-20-33/h7-15,17-26,36-38H,6,16,27-30H2,1-5H3/t36-,37+,38?/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate?
4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate has a molecular weight of 663.86 g/mol, XLogP of 8.00, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate is sourced from PubChem (CID 10532417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).