(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid

C22H29ClN4O4 — CID 95391565

IUPAC(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCc1noc(C)c1CN1CCN(C[C@@H](CC(=O)NCc2ccccc2Cl)C(=O)O)CC1
InChIInChI=1S/C22H29ClN4O4/c1-15-19(16(2)31-25-15)14-27-9-7-26(8-10-27)13-18(22(29)30)11-21(28)24-12-17-5-3-4-6-20(17)23/h3-6,18H,7-14H2,1-2H3,(H,24,28)(H,29,30)/t18-/m1/s1
InChIKeyOCIQTCTZPLDYBC-GOSISDBHSA-N
MW448.95 g/mol
LogP2.47
Rot. Bonds9

About (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid

(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 95391565) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID95391565
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCc1noc(C)c1CN1CCN(C[C@@H](CC(=O)NCc2ccccc2Cl)C(=O)O)CC1
InChIInChI=1S/C22H29ClN4O4/c1-15-19(16(2)31-25-15)14-27-9-7-26(8-10-27)13-18(22(29)30)11-21(28)24-12-17-5-3-4-6-20(17)23/h3-6,18H,7-14H2,1-2H3,(H,24,28)(H,29,30)/t18-/m1/s1
InChIKeyOCIQTCTZPLDYBC-GOSISDBHSA-N
XLogP2.47
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 95391565) is (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid is Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)NCc2ccccc2Cl)C(=O)O)CC1.
What is the InChIKey of (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is OCIQTCTZPLDYBC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-15-19(16(2)31-25-15)14-27-9-7-26(8-10-27)13-18(22(29)30)11-21(28)24-12-17-5-3-4-6-20(17)23/h3-6,18H,7-14H2,1-2H3,(H,24,28)(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid?
(2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 448.95 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-chlorophenyl)methylamino]-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 95391565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).