4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C19H33N5O9 — CID 18478161

About 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478161) has the molecular formula C19H33N5O9 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18478161
• Molecular Formula: C19H33N5O9
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H33N5O9/c1-4-8(2)14(18(31)24-15(9(3)25)19(32)33)23-17(30)11(7-13(27)28)22-16(29)10(20)5-6-12(21)26/h8-11,14-15,25H,4-7,20H2,1-3H3,(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
• InChIKey: TYBADTCGSUGAMS-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18478161) is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is TYBADTCGSUGAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O9/c1-4-8(2)14(18(31)24-15(9(3)25)19(32)33)23-17(30)11(7-13(27)28)22-16(29)10(20)5-6-12(21)26/h8-11,14-15,25H,4-7,20H2,1-3H3,(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33).

What are the key properties of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 475.50 g/mol, XLogP of -2.98, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).