ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate

C18H25NO5 — CID 46913460

IUPACethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-6-23-16(21)14(12(2)20)15(13-10-8-7-9-11-13)19-17(22)24-18(3,4)5/h7-11,14-15H,6H2,1-5H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQLQAOGZMTRVOHF-CABCVRRESA-N
MW335.40 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate

ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate (PubChem CID 46913460) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
PubChem CID46913460
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-6-23-16(21)14(12(2)20)15(13-10-8-7-9-11-13)19-17(22)24-18(3,4)5/h7-11,14-15H,6H2,1-5H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQLQAOGZMTRVOHF-CABCVRRESA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
ethyl (2R,3R)-2-[dimethyl(phenyl)silyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10550433
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
CID 143398455
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate (CID 46913460) is ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate?
The InChIKey is QLQAOGZMTRVOHF-CABCVRRESA-N. The full InChI is InChI=1S/C18H25NO5/c1-6-23-16(21)14(12(2)20)15(13-10-8-7-9-11-13)19-17(22)24-18(3,4)5/h7-11,14-15H,6H2,1-5H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate?
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate has a molecular weight of 335.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate is sourced from PubChem (CID 46913460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).