5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid

C20H25ClN4O9S — CID 122194040

IUPAC5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid
SMILESCC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H25ClN4O9S/c1-11(26)8-22-14(19(31)32)6-7-16(27)24-15(18(30)23-9-17(28)29)10-35-20(33)25(34)13-4-2-12(21)3-5-13/h2-5,14-15,22,34H,6-10H2,1H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)
InChIKeyOXKWQYLSWYOIGY-UHFFFAOYSA-N
MW532.96 g/mol
LogP0.49
Rot. Bonds14

About 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid

5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid (PubChem CID 122194040) has the molecular formula C20H25ClN4O9S and a molecular weight of 532.96 g/mol. Its IUPAC name is 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid
PubChem CID122194040
Molecular FormulaC20H25ClN4O9S
Molecular Weight532.96 g/mol
Exact Mass532.10
IUPAC Name5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid
SMILESCC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H25ClN4O9S/c1-11(26)8-22-14(19(31)32)6-7-16(27)24-15(18(30)23-9-17(28)29)10-35-20(33)25(34)13-4-2-12(21)3-5-13/h2-5,14-15,22,34H,6-10H2,1H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)
InChIKeyOXKWQYLSWYOIGY-UHFFFAOYSA-N
XLogP0.49
TPSA202.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid?
The IUPAC name of 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid (CID 122194040) is 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid.
What is the SMILES notation for 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid?
The canonical SMILES for 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid is CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid?
The InChIKey is OXKWQYLSWYOIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O9S/c1-11(26)8-22-14(19(31)32)6-7-16(27)24-15(18(30)23-9-17(28)29)10-35-20(33)25(34)13-4-2-12(21)3-5-13/h2-5,14-15,22,34H,6-10H2,1H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32).
What are the key properties of 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid?
5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid has a molecular weight of 532.96 g/mol, XLogP of 0.49, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(2-oxopropylamino)pentanoic acid is sourced from PubChem (CID 122194040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).