(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid

C27H34N4O6S — CID 167380350

About (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid

(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid (PubChem CID 167380350) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
• PubChem CID: 167380350
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(O)N[C@@H](CC(=O)O)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C27H34N4O6S/c1-14(2)24(22-9-15(3)30-37-22)27(36)31-12-19(32)10-21(31)26(35)29-20(11-23(33)34)17-5-7-18(8-6-17)25-16(4)28-13-38-25/h5-9,13-14,19-21,24,26,29,32,35H,10-12H2,1-4H3,(H,33,34)/t19-,20+,21+,24-,26?/m1/s1
• InChIKey: OEYLLAWFHFPOJE-QMSXVYAJSA-N
• XLogP: 3.24
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid (CID 167380350) is (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(O)N[C@@H](CC(=O)O)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?

The InChIKey is OEYLLAWFHFPOJE-QMSXVYAJSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-14(2)24(22-9-15(3)30-37-22)27(36)31-12-19(32)10-21(31)26(35)29-20(11-23(33)34)17-5-7-18(8-6-17)25-16(4)28-13-38-25/h5-9,13-14,19-21,24,26,29,32,35H,10-12H2,1-4H3,(H,33,34)/t19-,20+,21+,24-,26?/m1/s1.

What are the key properties of (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?

(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid has a molecular weight of 542.66 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 167380350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).