3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C16H29N5O7S — CID 18248320

About 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18248320) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18248320
• Molecular Formula: C16H29N5O7S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.18
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N5O7S/c1-8(16(27)28)19-14(25)10(4-2-3-5-17)20-15(26)11(7-29)21-13(24)9(18)6-12(22)23/h8-11,29H,2-7,17-18H2,1H3,(H,19,25)(H,20,26)(H,21,24)(H,22,23)(H,27,28)
• InChIKey: MITXAFVDUJODNU-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18248320) is 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MITXAFVDUJODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-8(16(27)28)19-14(25)10(4-2-3-5-17)20-15(26)11(7-29)21-13(24)9(18)6-12(22)23/h8-11,29H,2-7,17-18H2,1H3,(H,19,25)(H,20,26)(H,21,24)(H,22,23)(H,27,28).

What are the key properties of 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 435.50 g/mol, XLogP of -2.59, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18248320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).