(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid

C27H35N3O4S — CID 122587422

IUPAC(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
SMILESCCCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1)C1CCOCC1
InChIInChI=1S/C27H35N3O4S/c1-4-11-30(22-9-12-34-13-10-22)25-8-5-19(20(17-33-3)15-27(31)32)14-24(25)29-21-6-7-23-26(16-21)35-18(2)28-23/h5-8,14,16,20,22,29H,4,9-13,15,17H2,1-3H3,(H,31,32)/t20-/m1/s1
InChIKeyUWQZNMXUBMSERI-HXUWFJFHSA-N
MW497.66 g/mol
LogP5.95
Rot. Bonds11

About (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid

(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid (PubChem CID 122587422) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
PubChem CID122587422
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
SMILESCCCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1)C1CCOCC1
InChIInChI=1S/C27H35N3O4S/c1-4-11-30(22-9-12-34-13-10-22)25-8-5-19(20(17-33-3)15-27(31)32)14-24(25)29-21-6-7-23-26(16-21)35-18(2)28-23/h5-8,14,16,20,22,29H,4,9-13,15,17H2,1-3H3,(H,31,32)/t20-/m1/s1
InChIKeyUWQZNMXUBMSERI-HXUWFJFHSA-N
XLogP5.95
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid?
The IUPAC name of (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid (CID 122587422) is (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid?
The canonical SMILES for (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid is CCCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc2nc(C)sc2c1)C1CCOCC1.
What is the InChIKey of (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid?
The InChIKey is UWQZNMXUBMSERI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-4-11-30(22-9-12-34-13-10-22)25-8-5-19(20(17-33-3)15-27(31)32)14-24(25)29-21-6-7-23-26(16-21)35-18(2)28-23/h5-8,14,16,20,22,29H,4,9-13,15,17H2,1-3H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid?
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid has a molecular weight of 497.66 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 122587422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).