(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid

C28H28Cl2N2O8 — CID 172865483

IUPAC(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)C1=NOC(C(=O)N[C@@H](CC(=O)O)C(=O)CC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C28H28Cl2N2O8/c1-15(2)25(28(38)39-14-16-7-4-3-5-8-16)20-11-23(40-32-20)27(37)31-19(12-24(35)36)21(33)13-22(34)26-17(29)9-6-10-18(26)30/h3-10,15,19,23,25H,11-14H2,1-2H3,(H,31,37)(H,35,36)/t19-,23?,25-/m0/s1
InChIKeyZXVBENZUJJRLMQ-ZSTBOYNDSA-N
MW591.44 g/mol
LogP4.26
Rot. Bonds13

About (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid

(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid (PubChem CID 172865483) has the molecular formula C28H28Cl2N2O8 and a molecular weight of 591.44 g/mol. Its IUPAC name is (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid
PubChem CID172865483
Molecular FormulaC28H28Cl2N2O8
Molecular Weight591.44 g/mol
Exact Mass590.12
IUPAC Name(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)C1=NOC(C(=O)N[C@@H](CC(=O)O)C(=O)CC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C28H28Cl2N2O8/c1-15(2)25(28(38)39-14-16-7-4-3-5-8-16)20-11-23(40-32-20)27(37)31-19(12-24(35)36)21(33)13-22(34)26-17(29)9-6-10-18(26)30/h3-10,15,19,23,25H,11-14H2,1-2H3,(H,31,37)(H,35,36)/t19-,23?,25-/m0/s1
InChIKeyZXVBENZUJJRLMQ-ZSTBOYNDSA-N
XLogP4.26
TPSA148.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 68595829
(5S)-3-benzyl-N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26350050
(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 59366659
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 20732524
N-(2-methylpropoxy)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115410297
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid
CID 58112404
2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 42795783
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
benzyl 2-chloro-3-oxobutanoate
CID 10922235

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid?
The IUPAC name of (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid (CID 172865483) is (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid.
What is the SMILES notation for (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid?
The canonical SMILES for (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid is CC(C)[C@H](C(=O)OCc1ccccc1)C1=NOC(C(=O)N[C@@H](CC(=O)O)C(=O)CC(=O)c2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid?
The InChIKey is ZXVBENZUJJRLMQ-ZSTBOYNDSA-N. The full InChI is InChI=1S/C28H28Cl2N2O8/c1-15(2)25(28(38)39-14-16-7-4-3-5-8-16)20-11-23(40-32-20)27(37)31-19(12-24(35)36)21(33)13-22(34)26-17(29)9-6-10-18(26)30/h3-10,15,19,23,25H,11-14H2,1-2H3,(H,31,37)(H,35,36)/t19-,23?,25-/m0/s1.
What are the key properties of (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid?
(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid has a molecular weight of 591.44 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid is sourced from PubChem (CID 172865483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).