ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate

C23H35NO6 — CID 134969933

IUPACethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
SMILESCCOC(=O)[C@@](C)([C@H](C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO6/c1-10-28-18(25)23(9,16(2)17-14-12-11-13-15-17)24(19(26)29-21(3,4)5)20(27)30-22(6,7)8/h11-16H,10H2,1-9H3/t16-,23-/m1/s1
InChIKeyMWIFZEHCYNFRBJ-WAIKUNEKSA-N
MW421.53 g/mol
LogP5.28
Rot. Bonds5

About ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate

ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate (PubChem CID 134969933) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
PubChem CID134969933
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nameethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
SMILESCCOC(=O)[C@@](C)([C@H](C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO6/c1-10-28-18(25)23(9,16(2)17-14-12-11-13-15-17)24(19(26)29-21(3,4)5)20(27)30-22(6,7)8/h11-16H,10H2,1-9H3/t16-,23-/m1/s1
InChIKeyMWIFZEHCYNFRBJ-WAIKUNEKSA-N
XLogP5.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 139978778
3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
CID 102488380
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate (CID 134969933) is ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate is CCOC(=O)[C@@](C)([C@H](C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?
The InChIKey is MWIFZEHCYNFRBJ-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H35NO6/c1-10-28-18(25)23(9,16(2)17-14-12-11-13-15-17)24(19(26)29-21(3,4)5)20(27)30-22(6,7)8/h11-16H,10H2,1-9H3/t16-,23-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate has a molecular weight of 421.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 134969933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).