ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate

C19H27ClN2O6 — CID 59050310

IUPACethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H27ClN2O6/c1-4-28-19(26)15(10-12-5-7-13(20)8-6-12)21-17(24)14(9-11(2)3)16(23)18(25)22-27/h5-8,11,14-16,23,27H,4,9-10H2,1-3H3,(H,21,24)(H,22,25)/t14-,15?,16+/m1/s1
InChIKeyPTLIFCWFHPDIAK-TUOGLVOQSA-N
MW414.89 g/mol
LogP1.46
Rot. Bonds10

About ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate

ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 59050310) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
PubChem CID59050310
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H27ClN2O6/c1-4-28-19(26)15(10-12-5-7-13(20)8-6-12)21-17(24)14(9-11(2)3)16(23)18(25)22-27/h5-8,11,14-16,23,27H,4,9-10H2,1-3H3,(H,21,24)(H,22,25)/t14-,15?,16+/m1/s1
InChIKeyPTLIFCWFHPDIAK-TUOGLVOQSA-N
XLogP1.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate (CID 59050310) is ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is PTLIFCWFHPDIAK-TUOGLVOQSA-N. The full InChI is InChI=1S/C19H27ClN2O6/c1-4-28-19(26)15(10-12-5-7-13(20)8-6-12)21-17(24)14(9-11(2)3)16(23)18(25)22-27/h5-8,11,14-16,23,27H,4,9-10H2,1-3H3,(H,21,24)(H,22,25)/t14-,15?,16+/m1/s1.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 414.89 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 59050310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).