(3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

C18H32N4O9S — CID 130294828

About (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 130294828) has the molecular formula C18H32N4O9S and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 130294828
• Molecular Formula: C18H32N4O9S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.19
• IUPAC Name: (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• SMILES: CCCOCCOCCC(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C18H32N4O9S/c1-2-4-30-6-7-31-5-3-14(23)20-9-11(19)16(26)21-12(8-15(24)25)17(27)22-13(10-32)18(28)29/h11-13,32H,2-10,19H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11?,12-,13-/m0/s1
• InChIKey: CWTIQUQSXIEPLL-SPOOISQMSA-N
• XLogP: -2.28
• TPSA: 206.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (CID 130294828) is (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is CCCOCCOCCC(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The InChIKey is CWTIQUQSXIEPLL-SPOOISQMSA-N. The full InChI is InChI=1S/C18H32N4O9S/c1-2-4-30-6-7-31-5-3-14(23)20-9-11(19)16(26)21-12(8-15(24)25)17(27)22-13(10-32)18(28)29/h11-13,32H,2-10,19H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11?,12-,13-/m0/s1.

What are the key properties of (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 480.54 g/mol, XLogP of -2.28, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130294828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).