4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

C16H25N5O11 — CID 22653351

About 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (PubChem CID 22653351) has the molecular formula C16H25N5O11 and a molecular weight of 463.40 g/mol. Its IUPAC name is 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 22653351
• Molecular Formula: C16H25N5O11
• Molecular Weight: 463.40 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H25N5O11/c1-5(22)12(16(31)32)21-15(30)8(4-11(26)27)20-14(29)7(3-10(24)25)19-13(28)6(17)2-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,28)(H,20,29)(H,21,30)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: GJTLLYAKAVYTDQ-UHFFFAOYSA-N
• XLogP: -4.94
• TPSA: 288.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.40
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (CID 22653351) is 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

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

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

What is the InChIKey of 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?

The InChIKey is GJTLLYAKAVYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O11/c1-5(22)12(16(31)32)21-15(30)8(4-11(26)27)20-14(29)7(3-10(24)25)19-13(28)6(17)2-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,28)(H,20,29)(H,21,30)(H,24,25)(H,26,27)(H,31,32).

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

4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 463.40 g/mol, XLogP of -4.94, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22653351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).