(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C16H19Cl2N3O5 — CID 134811734

IUPAC(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC=CCC1(Cl)C(=O)C(Cl)=C(N[C@@H](Cc2cnc[nH]2)C(=O)O)C1(OC)OC
InChIInChI=1S/C16H19Cl2N3O5/c1-4-5-15(18)13(22)11(17)12(16(15,25-2)26-3)21-10(14(23)24)6-9-7-19-8-20-9/h4,7-8,10,21H,1,5-6H2,2-3H3,(H,19,20)(H,23,24)/t10-,15?/m0/s1
InChIKeyQGQJKNKXJLHOLB-MYHCZTBNSA-N
MW404.25 g/mol
LogP1.57
Rot. Bonds9

About (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 134811734) has the molecular formula C16H19Cl2N3O5 and a molecular weight of 404.25 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID134811734
Molecular FormulaC16H19Cl2N3O5
Molecular Weight404.25 g/mol
Exact Mass403.07
IUPAC Name(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC=CCC1(Cl)C(=O)C(Cl)=C(N[C@@H](Cc2cnc[nH]2)C(=O)O)C1(OC)OC
InChIInChI=1S/C16H19Cl2N3O5/c1-4-5-15(18)13(22)11(17)12(16(15,25-2)26-3)21-10(14(23)24)6-9-7-19-8-20-9/h4,7-8,10,21H,1,5-6H2,2-3H3,(H,19,20)(H,23,24)/t10-,15?/m0/s1
InChIKeyQGQJKNKXJLHOLB-MYHCZTBNSA-N
XLogP1.57
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
CID 162305209
CID 162305209
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
CID 55010076
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 134811734) is (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid is C=CCC1(Cl)C(=O)C(Cl)=C(N[C@@H](Cc2cnc[nH]2)C(=O)O)C1(OC)OC.
What is the InChIKey of (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is QGQJKNKXJLHOLB-MYHCZTBNSA-N. The full InChI is InChI=1S/C16H19Cl2N3O5/c1-4-5-15(18)13(22)11(17)12(16(15,25-2)26-3)21-10(14(23)24)6-9-7-19-8-20-9/h4,7-8,10,21H,1,5-6H2,2-3H3,(H,19,20)(H,23,24)/t10-,15?/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 404.25 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 134811734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).