(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid

C17H23NO7S — CID 10786325

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid
SMILESCS(=O)c1ccc(COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H23NO7S/c1-17(2,3)25-16(22)18-13(15(20)21)9-14(19)24-10-11-5-7-12(8-6-11)26(4)23/h5-8,13H,9-10H2,1-4H3,(H,18,22)(H,20,21)/t13-,26?/m0/s1
InChIKeyZSGGJRHYFCFHNK-ABGKOZRJSA-N
MW385.44 g/mol
LogP1.84
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid (PubChem CID 10786325) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid
PubChem CID10786325
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid
SMILESCS(=O)c1ccc(COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H23NO7S/c1-17(2,3)25-16(22)18-13(15(20)21)9-14(19)24-10-11-5-7-12(8-6-11)26(4)23/h5-8,13H,9-10H2,1-4H3,(H,18,22)(H,20,21)/t13-,26?/m0/s1
InChIKeyZSGGJRHYFCFHNK-ABGKOZRJSA-N
XLogP1.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid (CID 10786325) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid is CS(=O)c1ccc(COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid?
The InChIKey is ZSGGJRHYFCFHNK-ABGKOZRJSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-17(2,3)25-16(22)18-13(15(20)21)9-14(19)24-10-11-5-7-12(8-6-11)26(4)23/h5-8,13H,9-10H2,1-4H3,(H,18,22)(H,20,21)/t13-,26?/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid has a molecular weight of 385.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).