3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C16H29N5O9 — CID 18251206

About 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18251206) has the molecular formula C16H29N5O9 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18251206
• Molecular Formula: C16H29N5O9
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.20
• IUPAC Name: 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H29N5O9/c17-4-2-1-3-9(19-13(26)8(18)5-12(24)25)14(27)20-10(6-22)15(28)21-11(7-23)16(29)30/h8-11,22-23H,1-7,17-18H2,(H,19,26)(H,20,27)(H,21,28)(H,24,25)(H,29,30)
• InChIKey: ZUVUOCHBFMEIPI-UHFFFAOYSA-N
• XLogP: -4.56
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 18251206) is 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZUVUOCHBFMEIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O9/c17-4-2-1-3-9(19-13(26)8(18)5-12(24)25)14(27)20-10(6-22)15(28)21-11(7-23)16(29)30/h8-11,22-23H,1-7,17-18H2,(H,19,26)(H,20,27)(H,21,28)(H,24,25)(H,29,30).

What are the key properties of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 435.43 g/mol, XLogP of -4.56, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18251206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).