(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid

C21H17Cl2NO7 — CID 68595829

IUPAC(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2NO7/c22-13-7-4-8-14(23)19(13)16(25)10-17(26)20(29)15(9-18(27)28)24-21(30)31-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,24,30)(H,27,28)/t15-/m0/s1
InChIKeyXGZOSAQPIXGTLF-HNNXBMFYSA-N
MW466.27 g/mol
LogP3.47
Rot. Bonds10

About (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid

(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 68595829) has the molecular formula C21H17Cl2NO7 and a molecular weight of 466.27 g/mol. Its IUPAC name is (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID68595829
Molecular FormulaC21H17Cl2NO7
Molecular Weight466.27 g/mol
Exact Mass465.04
IUPAC Name(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2NO7/c22-13-7-4-8-14(23)19(13)16(25)10-17(26)20(29)15(9-18(27)28)24-21(30)31-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,24,30)(H,27,28)/t15-/m0/s1
InChIKeyXGZOSAQPIXGTLF-HNNXBMFYSA-N
XLogP3.47
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
CID 24866377
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid (CID 68595829) is (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is XGZOSAQPIXGTLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17Cl2NO7/c22-13-7-4-8-14(23)19(13)16(25)10-17(26)20(29)15(9-18(27)28)24-21(30)31-11-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,24,30)(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid?
(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 466.27 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 68595829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).