3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C16H25N5O11 — CID 18252951

About 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18252951) has the molecular formula C16H25N5O11 and a molecular weight of 463.40 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18252951
• Molecular Formula: C16H25N5O11
• Molecular Weight: 463.40 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H25N5O11/c1-5(22)12(21-13(28)6(17)2-10(24)25)15(30)19-7(4-11(26)27)14(29)20-8(16(31)32)3-9(18)23/h5-8,12,22H,2-4,17H2,1H3,(H2,18,23)(H,19,30)(H,20,29)(H,21,28)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: MTTJEHJULARPHN-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 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18252951) is 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

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

What are the key properties of 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]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 3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18252951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).