2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H26ClN5O9S — CID 122194039

IUPAC2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H26ClN5O9S/c21-11-1-3-12(4-2-11)26(35)20(34)36-10-14(18(31)23-9-17(29)30)25-15(27)6-5-13(19(32)33)24-16(28)7-8-22/h1-4,13-14,35H,5-10,22H2,(H,23,31)(H,24,28)(H,25,27)(H,29,30)(H,32,33)
InChIKeyOMJOQPXOOYGNMN-UHFFFAOYSA-N
MW547.97 g/mol
LogP-0.23
Rot. Bonds14

About 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122194039) has the molecular formula C20H26ClN5O9S and a molecular weight of 547.97 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID122194039
Molecular FormulaC20H26ClN5O9S
Molecular Weight547.97 g/mol
Exact Mass547.11
IUPAC Name2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H26ClN5O9S/c21-11-1-3-12(4-2-11)26(35)20(34)36-10-14(18(31)23-9-17(29)30)25-15(27)6-5-13(19(32)33)24-16(28)7-8-22/h1-4,13-14,35H,5-10,22H2,(H,23,31)(H,24,28)(H,25,27)(H,29,30)(H,32,33)
InChIKeyOMJOQPXOOYGNMN-UHFFFAOYSA-N
XLogP-0.23
TPSA228.46 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 5-0.23
H-Bond Donors ≤ 57
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 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 122194039) is 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OMJOQPXOOYGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O9S/c21-11-1-3-12(4-2-11)26(35)20(34)36-10-14(18(31)23-9-17(29)30)25-15(27)6-5-13(19(32)33)24-16(28)7-8-22/h1-4,13-14,35H,5-10,22H2,(H,23,31)(H,24,28)(H,25,27)(H,29,30)(H,32,33).
What are the key properties of 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 547.97 g/mol, XLogP of -0.23, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122194039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).