2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid

C16H19NO16 — CID 174924101

About 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid

2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 174924101) has the molecular formula C16H19NO16 and a molecular weight of 481.32 g/mol. Its IUPAC name is 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 174924101
• Molecular Formula: C16H19NO16
• Molecular Weight: 481.32 g/mol
• Exact Mass: 481.07
• IUPAC Name: 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• SMILES: N[C@@H](CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H19NO16/c17-6(12(27)33-16(14(30)31,4-9(22)23)5-10(24)25)1-11(26)32-15(13(28)29,2-7(18)19)3-8(20)21/h6H,1-5,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/t6-/m0/s1
• InChIKey: UTKHMMUPKDCYRL-LURJTMIESA-N
• XLogP: -2.66
• TPSA: 302.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.32
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 174924101) is 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid is N[C@@H](CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The InChIKey is UTKHMMUPKDCYRL-LURJTMIESA-N. The full InChI is InChI=1S/C16H19NO16/c17-6(12(27)33-16(14(30)31,4-9(22)23)5-10(24)25)1-11(26)32-15(13(28)29,2-7(18)19)3-8(20)21/h6H,1-5,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/t6-/m0/s1.

What are the key properties of 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 481.32 g/mol, XLogP of -2.66, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).