(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid

C25H33N3O5 — CID 25218520

IUPAC(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H33N3O5/c1-14-12-15(2)20(16(3)13-14)28-24(32)26-19-11-9-8-10-18(19)22(29)27-21(23(30)31)17(4)33-25(5,6)7/h8-13,17,21H,1-7H3,(H,27,29)(H,30,31)(H2,26,28,32)/t17-,21+/m1/s1
InChIKeySNLHFKDHLATTDE-UTKZUKDTSA-N
MW455.56 g/mol
LogP4.64
Rot. Bonds7

About (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid

(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid (PubChem CID 25218520) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
PubChem CID25218520
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H33N3O5/c1-14-12-15(2)20(16(3)13-14)28-24(32)26-19-11-9-8-10-18(19)22(29)27-21(23(30)31)17(4)33-25(5,6)7/h8-13,17,21H,1-7H3,(H,27,29)(H,30,31)(H2,26,28,32)/t17-,21+/m1/s1
InChIKeySNLHFKDHLATTDE-UTKZUKDTSA-N
XLogP4.64
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid (CID 25218520) is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid is Cc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The InChIKey is SNLHFKDHLATTDE-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-14-12-15(2)20(16(3)13-14)28-24(32)26-19-11-9-8-10-18(19)22(29)27-21(23(30)31)17(4)33-25(5,6)7/h8-13,17,21H,1-7H3,(H,27,29)(H,30,31)(H2,26,28,32)/t17-,21+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 25218520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).