bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate

C20H29NO6 — CID 174691464

IUPACbis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H29NO6/c1-14(2)11-25-18(22)10-17(19(23)26-12-15(3)4)21-20(24)27-13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,21,24)/t17-/m1/s1
InChIKeyWPYBKFYJXFVNRF-QGZVFWFLSA-N
MW379.45 g/mol
LogP3.07
Rot. Bonds10

About bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate

bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 174691464) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
PubChem CID174691464
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namebis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H29NO6/c1-14(2)11-25-18(22)10-17(19(23)26-12-15(3)4)21-20(24)27-13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,21,24)/t17-/m1/s1
InChIKeyWPYBKFYJXFVNRF-QGZVFWFLSA-N
XLogP3.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 56983510
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 11001824

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate (CID 174691464) is bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate is CC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is WPYBKFYJXFVNRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO6/c1-14(2)11-25-18(22)10-17(19(23)26-12-15(3)4)21-20(24)27-13-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,21,24)/t17-/m1/s1.
What are the key properties of bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate?
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 379.45 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 174691464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).