[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate

C19H19Cl2NO7 — CID 89029863

IUPAC[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(=C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H19Cl2NO7/c1-4-8-27-19(26)22-14(9-16(24)29-11(2)3)15(23)10-28-18(25)17-12(20)6-5-7-13(17)21/h4-7,14H,1-2,8-10H2,3H3,(H,22,26)/t14-/m0/s1
InChIKeyPBCNZPCKSCCERK-AWEZNQCLSA-N
MW444.27 g/mol
LogP3.47
Rot. Bonds10

About [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate

[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate (PubChem CID 89029863) has the molecular formula C19H19Cl2NO7 and a molecular weight of 444.27 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
PubChem CID89029863
Molecular FormulaC19H19Cl2NO7
Molecular Weight444.27 g/mol
Exact Mass443.05
IUPAC Name[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(=C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H19Cl2NO7/c1-4-8-27-19(26)22-14(9-16(24)29-11(2)3)15(23)10-28-18(25)17-12(20)6-5-7-13(17)21/h4-7,14H,1-2,8-10H2,3H3,(H,22,26)/t14-/m0/s1
InChIKeyPBCNZPCKSCCERK-AWEZNQCLSA-N
XLogP3.47
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
tert-butyl 5-[(2-chlorophenyl)methoxy]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18465758
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18726330
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
(2S)-2-(3-acetylsulfanylpropanoylamino)butanoic acid;(3S)-3-(3-acetylsulfanylpropanoylamino)-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;[(3S)-3-(3-acetylsulfanylpropanoylamino)-2-oxopentyl] 2,6-dichlorobenzoate;S-[3-[[(3S)-1-chloro-2-oxopentan-3-yl]amino]-3-oxopropyl] ethanethioate;2,6-dichlorobenzoic acid
CID 158035389
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
CID 166494803
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
CID 162067314

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate?
The IUPAC name of [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate (CID 89029863) is [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate?
The canonical SMILES for [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate is C=CCOC(=O)N[C@@H](CC(=O)OC(=C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate?
The InChIKey is PBCNZPCKSCCERK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19Cl2NO7/c1-4-8-27-19(26)22-14(9-16(24)29-11(2)3)15(23)10-28-18(25)17-12(20)6-5-7-13(17)21/h4-7,14H,1-2,8-10H2,3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate?
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate has a molecular weight of 444.27 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 89029863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).