2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H24N4O8S — CID 54095061

About 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54095061) has the molecular formula C14H24N4O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 54095061
• Molecular Formula: C14H24N4O8S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCN(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H24N4O8S/c1-2-5-18(26)14(25)27-7-9(12(22)16-6-11(20)21)17-10(19)4-3-8(15)13(23)24/h8-9,26H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)
• InChIKey: MWNYPJZEPXNOON-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 199.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 54095061) is 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCN(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MWNYPJZEPXNOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8S/c1-2-5-18(26)14(25)27-7-9(12(22)16-6-11(20)21)17-10(19)4-3-8(15)13(23)24/h8-9,26H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 408.43 g/mol, XLogP of -1.18, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54095061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).