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

C31H37N3O5 — CID 25218522

IUPAC(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H37N3O5/c1-18-15-19(2)26(20(3)16-18)34-30(38)32-25-17-23(22-11-9-8-10-12-22)13-14-24(25)28(35)33-27(29(36)37)21(4)39-31(5,6)7/h8-17,21,27H,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38)/t21-,27+/m1/s1
InChIKeyLKBNLSFEFYTSCW-ZBLYBZFDSA-N
MW531.65 g/mol
LogP6.31
Rot. Bonds8

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

(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid (PubChem CID 25218522) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
PubChem CID25218522
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H37N3O5/c1-18-15-19(2)26(20(3)16-18)34-30(38)32-25-17-23(22-11-9-8-10-12-22)13-14-24(25)28(35)33-27(29(36)37)21(4)39-31(5,6)7/h8-17,21,27H,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38)/t21-,27+/m1/s1
InChIKeyLKBNLSFEFYTSCW-ZBLYBZFDSA-N
XLogP6.31
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.31
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-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid (CID 25218522) is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-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-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=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-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
The InChIKey is LKBNLSFEFYTSCW-ZBLYBZFDSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-18-15-19(2)26(20(3)16-18)34-30(38)32-25-17-23(22-11-9-8-10-12-22)13-14-24(25)28(35)33-27(29(36)37)21(4)39-31(5,6)7/h8-17,21,27H,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38)/t21-,27+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid?
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid has a molecular weight of 531.65 g/mol, XLogP of 6.31, 8 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-[[4-phenyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 25218522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).