5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid

C18H29N5O10S — CID 18248741

About 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid (PubChem CID 18248741) has the molecular formula C18H29N5O10S and a molecular weight of 507.52 g/mol. Its IUPAC name is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 18248741
• Molecular Formula: C18H29N5O10S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.16
• IUPAC Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H29N5O10S/c1-34-5-4-10(17(31)23-11(18(32)33)7-12(20)24)22-16(30)9(2-3-13(25)26)21-15(29)8(19)6-14(27)28/h8-11H,2-7,19H2,1H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33)
• InChIKey: LBSQMDDUJKNWAQ-UHFFFAOYSA-N
• XLogP: -3.18
• TPSA: 268.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid (CID 18248741) is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

The InChIKey is LBSQMDDUJKNWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O10S/c1-34-5-4-10(17(31)23-11(18(32)33)7-12(20)24)22-16(30)9(2-3-13(25)26)21-15(29)8(19)6-14(27)28/h8-11H,2-7,19H2,1H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33).

What are the key properties of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid has a molecular weight of 507.52 g/mol, XLogP of -3.18, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).