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

C20H25N5O7S — CID 20583040

IUPAC(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ncc[nH]1)O2)C(=O)O
InChIInChI=1S/C20H25N5O7S/c1-2-3-8-33(30,31)25-14(19(28)29)10-12-4-5-15-13(9-12)23-18(27)16(32-15)11-17(26)24-20-21-6-7-22-20/h4-7,9,14,16,25H,2-3,8,10-11H2,1H3,(H,23,27)(H,28,29)(H2,21,22,24,26)/t14-,16?/m0/s1
InChIKeySSEXXXCXXVCFKX-LBAUFKAWSA-N
MW479.52 g/mol
LogP0.85
Rot. Bonds11

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

(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid (PubChem CID 20583040) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
PubChem CID20583040
Molecular FormulaC20H25N5O7S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ncc[nH]1)O2)C(=O)O
InChIInChI=1S/C20H25N5O7S/c1-2-3-8-33(30,31)25-14(19(28)29)10-12-4-5-15-13(9-12)23-18(27)16(32-15)11-17(26)24-20-21-6-7-22-20/h4-7,9,14,16,25H,2-3,8,10-11H2,1H3,(H,23,27)(H,28,29)(H2,21,22,24,26)/t14-,16?/m0/s1
InChIKeySSEXXXCXXVCFKX-LBAUFKAWSA-N
XLogP0.85
TPSA179.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid (CID 20583040) is (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ncc[nH]1)O2)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?
The InChIKey is SSEXXXCXXVCFKX-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H25N5O7S/c1-2-3-8-33(30,31)25-14(19(28)29)10-12-4-5-15-13(9-12)23-18(27)16(32-15)11-17(26)24-20-21-6-7-22-20/h4-7,9,14,16,25H,2-3,8,10-11H2,1H3,(H,23,27)(H,28,29)(H2,21,22,24,26)/t14-,16?/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid has a molecular weight of 479.52 g/mol, XLogP of 0.85, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 20583040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).