(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid

C16H22ClN5O6S2 — CID 20587795

About (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 20587795) has the molecular formula C16H22ClN5O6S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 20587795
• Molecular Formula: C16H22ClN5O6S2
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.07
• IUPAC Name: (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: O=C(CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)CCl)C(=O)O)s1)NC1=NCCCN1
• InChI: InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1
• InChIKey: UDTUGBRZLXZJCA-NSHDSACASA-N
• XLogP: -0.56
• TPSA: 166.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid (CID 20587795) is (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)CCl)C(=O)O)s1)NC1=NCCCN1.

What is the InChIKey of (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is UDTUGBRZLXZJCA-NSHDSACASA-N. The full InChI is InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1.

What are the key properties of (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid?

(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 479.97 g/mol, XLogP of -0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20587795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).