(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid

C25H24N4O5S — CID 54134319

IUPAC(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(NC(=O)NCCc2cccs2)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)O)oc(=O)c12
InChIInChI=1S/C25H24N4O5S/c1-15-18(27-24(33)26-12-11-17-8-5-13-35-17)9-10-19-21(15)23(32)34-25(28-19)29-20(22(30)31)14-16-6-3-2-4-7-16/h2-10,13,20H,11-12,14H2,1H3,(H,28,29)(H,30,31)(H2,26,27,33)/t20-/m0/s1
InChIKeyNWOYJXZFUONJAQ-FQEVSTJZSA-N
MW492.56 g/mol
LogP4.03
Rot. Bonds9

About (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 54134319) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID54134319
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(NC(=O)NCCc2cccs2)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)O)oc(=O)c12
InChIInChI=1S/C25H24N4O5S/c1-15-18(27-24(33)26-12-11-17-8-5-13-35-17)9-10-19-21(15)23(32)34-25(28-19)29-20(22(30)31)14-16-6-3-2-4-7-16/h2-10,13,20H,11-12,14H2,1H3,(H,28,29)(H,30,31)(H2,26,27,33)/t20-/m0/s1
InChIKeyNWOYJXZFUONJAQ-FQEVSTJZSA-N
XLogP4.03
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid (CID 54134319) is (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid is Cc1c(NC(=O)NCCc2cccs2)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)O)oc(=O)c12.
What is the InChIKey of (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is NWOYJXZFUONJAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15-18(27-24(33)26-12-11-17-8-5-13-35-17)9-10-19-21(15)23(32)34-25(28-19)29-20(22(30)31)14-16-6-3-2-4-7-16/h2-10,13,20H,11-12,14H2,1H3,(H,28,29)(H,30,31)(H2,26,27,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 492.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).