(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

C19H22N4O6S — CID 67524209

IUPAC(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)CC2=O)no1
InChIInChI=1S/C19H22N4O6S/c1-12-10-15(20-29-12)23-9-8-22(11-16(23)24)30(27,28)21-19(18(25)26)13(2)17(19)14-6-4-3-5-7-14/h3-7,10,13,17,21H,8-9,11H2,1-2H3,(H,25,26)/t13-,17-,19+/m1/s1
InChIKeyZNISWXAXHDCWAM-XVSDVWIESA-N
MW434.47 g/mol
LogP0.72
Rot. Bonds6

About (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524209) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID67524209
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)CC2=O)no1
InChIInChI=1S/C19H22N4O6S/c1-12-10-15(20-29-12)23-9-8-22(11-16(23)24)30(27,28)21-19(18(25)26)13(2)17(19)14-6-4-3-5-7-14/h3-7,10,13,17,21H,8-9,11H2,1-2H3,(H,25,26)/t13-,17-,19+/m1/s1
InChIKeyZNISWXAXHDCWAM-XVSDVWIESA-N
XLogP0.72
TPSA133.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (CID 67524209) is (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is Cc1cc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)CC2=O)no1.
What is the InChIKey of (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZNISWXAXHDCWAM-XVSDVWIESA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-12-10-15(20-29-12)23-9-8-22(11-16(23)24)30(27,28)21-19(18(25)26)13(2)17(19)14-6-4-3-5-7-14/h3-7,10,13,17,21H,8-9,11H2,1-2H3,(H,25,26)/t13-,17-,19+/m1/s1.
What are the key properties of (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-methyl-1-[[4-(5-methyl-1,2-oxazol-3-yl)-3-oxopiperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).