(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C23H29N5O7 — CID 70027121

IUPAC(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)N(C)[C@H](CNC(=O)CC1CC(c2ccc(-c3noc(C)n3)cc2)=NO1)C(=O)O
InChIInChI=1S/C23H29N5O7/c1-4-5-10-33-23(32)28(3)19(22(30)31)13-24-20(29)12-17-11-18(26-35-17)15-6-8-16(9-7-15)21-25-14(2)34-27-21/h6-9,17,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,30,31)/t17?,19-/m1/s1
InChIKeyMOTQGPMVALQSBV-WHCXFUJUSA-N
MW487.51 g/mol
LogP2.37
Rot. Bonds11

About (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 70027121) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
PubChem CID70027121
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)N(C)[C@H](CNC(=O)CC1CC(c2ccc(-c3noc(C)n3)cc2)=NO1)C(=O)O
InChIInChI=1S/C23H29N5O7/c1-4-5-10-33-23(32)28(3)19(22(30)31)13-24-20(29)12-17-11-18(26-35-17)15-6-8-16(9-7-15)21-25-14(2)34-27-21/h6-9,17,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,30,31)/t17?,19-/m1/s1
InChIKeyMOTQGPMVALQSBV-WHCXFUJUSA-N
XLogP2.37
TPSA156.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 70027121) is (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is CCCCOC(=O)N(C)[C@H](CNC(=O)CC1CC(c2ccc(-c3noc(C)n3)cc2)=NO1)C(=O)O.
What is the InChIKey of (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is MOTQGPMVALQSBV-WHCXFUJUSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-4-5-10-33-23(32)28(3)19(22(30)31)13-24-20(29)12-17-11-18(26-35-17)15-6-8-16(9-7-15)21-25-14(2)34-27-21/h6-9,17,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,30,31)/t17?,19-/m1/s1.
What are the key properties of (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
(2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 487.51 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[butoxycarbonyl(methyl)amino]-3-[[2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 70027121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).