CID 159192665

C20H27Cl2N3O7 — CID 159192665

IUPAC—
SMILESCCOC(=O)[C@H](NC(C)=O)c1ccc(O)cc1.Cl.NCl.N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4.C8H9NO3.ClH2N.ClH/c1-3-17-12(16)11(13-8(2)14)9-4-6-10(15)7-5-9;9-7(8(11)12)5-1-3-6(10)4-2-5;1-2;/h4-7,11,15H,3H2,1-2H3,(H,13,14);1-4,7,10H,9H2,(H,11,12);2H2;1H/t11-;7-;;/m11../s1
InChIKeyHIQYKTCQZKQRRM-GBHMGFIDSA-N
MW492.36 g/mol
LogP2.13
Rot. Bonds6

About CID 159192665

CID 159192665 (PubChem CID 159192665) has the molecular formula C20H27Cl2N3O7 and a molecular weight of 492.36 g/mol.

Molecular Properties

Compound NameCID 159192665
PubChem CID159192665
Molecular FormulaC20H27Cl2N3O7
Molecular Weight492.36 g/mol
Exact Mass491.12
IUPAC Name—
SMILESCCOC(=O)[C@H](NC(C)=O)c1ccc(O)cc1.Cl.NCl.N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4.C8H9NO3.ClH2N.ClH/c1-3-17-12(16)11(13-8(2)14)9-4-6-10(15)7-5-9;9-7(8(11)12)5-1-3-6(10)4-2-5;1-2;/h4-7,11,15H,3H2,1-2H3,(H,13,14);1-4,7,10H,9H2,(H,11,12);2H2;1H/t11-;7-;;/m11../s1
InChIKeyHIQYKTCQZKQRRM-GBHMGFIDSA-N
XLogP2.13
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
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butyl (2R)-2-acetamido-2-phenylacetate
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N-[2-amino-1-(4-hydroxyphenyl)-2-sulfanylideneethyl]acetamide
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ethyl 2-(cyclopropylmethylamino)-2-(4-hydroxyphenyl)acetate
CID 54894410
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
2-[(2-amino-3-methylpentanoyl)amino]-2-(4-hydroxyphenyl)acetic acid
CID 20562428
1-amino-1-(4-hydroxyphenyl)pentan-2-one;hydrochloride
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ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 159192665?
The IUPAC name of CID 159192665 (CID 159192665) is not available.
What is the SMILES notation for CID 159192665?
The canonical SMILES for CID 159192665 is CCOC(=O)[C@H](NC(C)=O)c1ccc(O)cc1.Cl.NCl.N[C@@H](C(=O)O)c1ccc(O)cc1.
What is the InChIKey of CID 159192665?
The InChIKey is HIQYKTCQZKQRRM-GBHMGFIDSA-N. The full InChI is InChI=1S/C12H15NO4.C8H9NO3.ClH2N.ClH/c1-3-17-12(16)11(13-8(2)14)9-4-6-10(15)7-5-9;9-7(8(11)12)5-1-3-6(10)4-2-5;1-2;/h4-7,11,15H,3H2,1-2H3,(H,13,14);1-4,7,10H,9H2,(H,11,12);2H2;1H/t11-;7-;;/m11../s1.
What are the key properties of CID 159192665?
CID 159192665 has a molecular weight of 492.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159192665 is sourced from PubChem (CID 159192665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).