(2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C23H32ClN3O8S — CID 162654158

About (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 162654158) has the molecular formula C23H32ClN3O8S and a molecular weight of 546.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 162654158
• Molecular Formula: C23H32ClN3O8S
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.16
• IUPAC Name: (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CC(C)C[C@H](NC(=O)OC/C=C/c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C23H32ClN3O8S/c1-14(2)11-18(27-23(31)35-10-4-6-15-5-3-7-17(24)12-15)21(29)26-19(22(30)36(32,33)34)13-16-8-9-25-20(16)28/h3-7,12,14,16,18-19,22,30H,8-11,13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/b6-4+/t16-,18-,19-,22?/m0/s1
• InChIKey: HMQNNKCRWJILIE-VYJWVURTSA-N
• XLogP: 1.71
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 162654158) is (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC/C=C/c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is HMQNNKCRWJILIE-VYJWVURTSA-N. The full InChI is InChI=1S/C23H32ClN3O8S/c1-14(2)11-18(27-23(31)35-10-4-6-15-5-3-7-17(24)12-15)21(29)26-19(22(30)36(32,33)34)13-16-8-9-25-20(16)28/h3-7,12,14,16,18-19,22,30H,8-11,13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/b6-4+/t16-,18-,19-,22?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 546.04 g/mol, XLogP of 1.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 162654158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).