5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene

C23H21NO7S — CID 70087109

IUPAC5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.c1cc2sc3cc2c3c1
InChIInChI=1S/C15H17NO7.C8H4S/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11;1-2-5-6-4-8(5)9-7(6)3-1/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20);1-4H
InChIKeyIQVHMDBPBCNPLP-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.82
Rot. Bonds8

About 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene (PubChem CID 70087109) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene.

Molecular Properties

Compound Name5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
PubChem CID70087109
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.c1cc2sc3cc2c3c1
InChIInChI=1S/C15H17NO7.C8H4S/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11;1-2-5-6-4-8(5)9-7(6)3-1/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20);1-4H
InChIKeyIQVHMDBPBCNPLP-UHFFFAOYSA-N
XLogP3.82
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54217667
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene?
The IUPAC name of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene (CID 70087109) is 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene.
What is the SMILES notation for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene?
The canonical SMILES for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene is CC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.c1cc2sc3cc2c3c1.
What is the InChIKey of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene?
The InChIKey is IQVHMDBPBCNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7.C8H4S/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11;1-2-5-6-4-8(5)9-7(6)3-1/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20);1-4H.
What are the key properties of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene?
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene has a molecular weight of 455.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene is sourced from PubChem (CID 70087109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).