2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C18H31N5O8 — CID 18233579

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18233579) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 18233579
• Molecular Formula: C18H31N5O8
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N5O8/c1-8(2)6-11(16(28)21-10(18(30)31)4-5-14(25)26)23-17(29)12(7-13(20)24)22-15(27)9(3)19/h8-12H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31)
• InChIKey: DLCZTAMAXBXWBU-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18233579) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is DLCZTAMAXBXWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-8(2)6-11(16(28)21-10(18(30)31)4-5-14(25)26)23-17(29)12(7-13(20)24)22-15(27)9(3)19/h8-12H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31).

What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18233579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).