(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid

C23H23N5O7S — CID 20583017

About (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid (PubChem CID 20583017) has the molecular formula C23H23N5O7S and a molecular weight of 513.53 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
• PubChem CID: 20583017
• Molecular Formula: C23H23N5O7S
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
• SMILES: O=C(CC[C@H]1Oc2ccc(C[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2NC1=O)Nc1ncc[nH]1
• InChI: InChI=1S/C23H23N5O7S/c29-20(27-23-24-10-11-25-23)9-8-19-21(30)26-16-12-14(6-7-18(16)35-19)13-17(22(31)32)28-36(33,34)15-4-2-1-3-5-15/h1-7,10-12,17,19,28H,8-9,13H2,(H,26,30)(H,31,32)(H2,24,25,27,29)/t17-,19+/m0/s1
• InChIKey: YFTVHNKDMXQCIT-PKOBYXMFSA-N
• XLogP: 1.50
• TPSA: 179.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid (CID 20583017) is (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid is O=C(CC[C@H]1Oc2ccc(C[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2NC1=O)Nc1ncc[nH]1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?

The InChIKey is YFTVHNKDMXQCIT-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H23N5O7S/c29-20(27-23-24-10-11-25-23)9-8-19-21(30)26-16-12-14(6-7-18(16)35-19)13-17(22(31)32)28-36(33,34)15-4-2-1-3-5-15/h1-7,10-12,17,19,28H,8-9,13H2,(H,26,30)(H,31,32)(H2,24,25,27,29)/t17-,19+/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid has a molecular weight of 513.53 g/mol, XLogP of 1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 20583017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).