(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C23H26F2N2O5S — CID 53253022

IUPAC(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cccc(OC(F)F)c2)cs1)C1CC1
InChIInChI=1S/C23H26F2N2O5S/c24-22(25)32-18-3-1-2-15(11-18)19-13-33-23(26-19)27(17-4-5-17)21(30)16(12-20(28)29)10-14-6-8-31-9-7-14/h1-3,11,13-14,16-17,22H,4-10,12H2,(H,28,29)/t16-/m1/s1
InChIKeyNBXQQBVYCJFWOB-MRXNPFEDSA-N
MW480.53 g/mol
LogP4.81
Rot. Bonds10

About (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53253022) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53253022
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cccc(OC(F)F)c2)cs1)C1CC1
InChIInChI=1S/C23H26F2N2O5S/c24-22(25)32-18-3-1-2-15(11-18)19-13-33-23(26-19)27(17-4-5-17)21(30)16(12-20(28)29)10-14-6-8-31-9-7-14/h1-3,11,13-14,16-17,22H,4-10,12H2,(H,28,29)/t16-/m1/s1
InChIKeyNBXQQBVYCJFWOB-MRXNPFEDSA-N
XLogP4.81
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53253022) is (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cccc(OC(F)F)c2)cs1)C1CC1.
What is the InChIKey of (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is NBXQQBVYCJFWOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c24-22(25)32-18-3-1-2-15(11-18)19-13-33-23(26-19)27(17-4-5-17)21(30)16(12-20(28)29)10-14-6-8-31-9-7-14/h1-3,11,13-14,16-17,22H,4-10,12H2,(H,28,29)/t16-/m1/s1.
What are the key properties of (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 480.53 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53253022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).