[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H24ClN5O6S — CID 122614987

About [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614987) has the molecular formula C20H24ClN5O6S and a molecular weight of 497.96 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122614987
• Molecular Formula: C20H24ClN5O6S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.11
• IUPAC Name: [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(N)=O)C3CC3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1
• InChI: InChI=1S/C20H24ClN5O6S/c1-2-25-10-17(18(21)24-25)33(30,31)26-9-13(8-14(19(22)27)11-3-4-11)32-16-6-5-12(7-15(16)26)23-20(28)29/h5-7,10-11,13-14,23H,2-4,8-9H2,1H3,(H2,22,27)(H,28,29)/t13-,14+/m0/s1
• InChIKey: QAWDTLKXWVMJPA-UONOGXRCSA-N
• XLogP: 2.50
• TPSA: 156.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614987) is [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(N)=O)C3CC3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1.

What is the InChIKey of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is QAWDTLKXWVMJPA-UONOGXRCSA-N. The full InChI is InChI=1S/C20H24ClN5O6S/c1-2-25-10-17(18(21)24-25)33(30,31)26-9-13(8-14(19(22)27)11-3-4-11)32-16-6-5-12(7-15(16)26)23-20(28)29/h5-7,10-11,13-14,23H,2-4,8-9H2,1H3,(H2,22,27)(H,28,29)/t13-,14+/m0/s1.

What are the key properties of [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 497.96 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).