(2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C33H29ClN4O6 — CID 138748779

About (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138748779) has the molecular formula C33H29ClN4O6 and a molecular weight of 613.07 g/mol. Its IUPAC name is (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 138748779
• Molecular Formula: C33H29ClN4O6
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.18
• IUPAC Name: (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1
• InChI: InChI=1S/C33H29ClN4O6/c1-20-24(4-3-5-26(20)23-6-7-29-28(10-23)37-19-44-29)17-43-31-11-30(42-16-22-8-21(12-35)13-36-14-22)25(9-27(31)34)15-38-33(2,18-39)32(40)41/h3-11,13-14,19,38-39H,15-18H2,1-2H3,(H,40,41)/t33-/m1/s1
• InChIKey: WQLXTWVPXRZATO-MGBGTMOVSA-N
• XLogP: 5.81
• TPSA: 150.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138748779) is (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1.

What is the InChIKey of (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is WQLXTWVPXRZATO-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H29ClN4O6/c1-20-24(4-3-5-26(20)23-6-7-29-28(10-23)37-19-44-29)17-43-31-11-30(42-16-22-8-21(12-35)13-36-14-22)25(9-27(31)34)15-38-33(2,18-39)32(40)41/h3-11,13-14,19,38-39H,15-18H2,1-2H3,(H,40,41)/t33-/m1/s1.

What are the key properties of (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 613.07 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).