methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C17H23NO5 — CID 15234707

IUPACmethyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11-6-8-12(9-7-11)14(19)10-13(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,13H,10H2,1-5H3,(H,18,21)/t13-/m0/s1
InChIKeyPTMOQAGVUDJWKK-ZDUSSCGKSA-N
MW321.37 g/mol
LogP2.63
Rot. Bonds5

About methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 15234707) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID15234707
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11-6-8-12(9-7-11)14(19)10-13(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,13H,10H2,1-5H3,(H,18,21)/t13-/m0/s1
InChIKeyPTMOQAGVUDJWKK-ZDUSSCGKSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 15234707) is methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)[C@H](CC(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is PTMOQAGVUDJWKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11-6-8-12(9-7-11)14(19)10-13(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,13H,10H2,1-5H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 321.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 15234707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).