(3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C20H30N4O9S — CID 163410322

About (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 163410322) has the molecular formula C20H30N4O9S and a molecular weight of 502.55 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 163410322
• Molecular Formula: C20H30N4O9S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.17
• IUPAC Name: (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C
• InChI: InChI=1S/C20H30N4O9S/c1-9(2)16(23-17(30)11(7-14(26)27)21-10(3)25)19(32)24-6-4-5-13(24)18(31)22-12(20(33)34)8-15(28)29/h9,11-13,16H,4-8H2,1-3H3,(H,21,25)(H,22,31)(H,23,30)(H,26,27)(H,28,29)(H,33,34)/t11-,12-,13-,16-/m0/s1
• InChIKey: ZWQSRTPOGOMTRB-QCQGSNGOSA-N
• XLogP: -1.49
• TPSA: 199.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 163410322) is (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C.

What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZWQSRTPOGOMTRB-QCQGSNGOSA-N. The full InChI is InChI=1S/C20H30N4O9S/c1-9(2)16(23-17(30)11(7-14(26)27)21-10(3)25)19(32)24-6-4-5-13(24)18(31)22-12(20(33)34)8-15(28)29/h9,11-13,16H,4-8H2,1-3H3,(H,21,25)(H,22,31)(H,23,30)(H,26,27)(H,28,29)(H,33,34)/t11-,12-,13-,16-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 502.55 g/mol, XLogP of -1.49, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163410322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).