2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid

C24H30N2O5 — CID 70005211

IUPAC2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid
SMILESCc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(2)14-19(25-21(27)15-31-20-13-9-8-10-17(20)3)22(28)26-24(4,23(29)30)18-11-6-5-7-12-18/h5-13,16,19H,14-15H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t19-,24?/m0/s1
InChIKeyYPBPRHKTTYTHET-XGLRFROISA-N
MW426.51 g/mol
LogP3.02
Rot. Bonds10

About 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid

2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid (PubChem CID 70005211) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid
PubChem CID70005211
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid
SMILESCc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(2)14-19(25-21(27)15-31-20-13-9-8-10-17(20)3)22(28)26-24(4,23(29)30)18-11-6-5-7-12-18/h5-13,16,19H,14-15H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t19-,24?/m0/s1
InChIKeyYPBPRHKTTYTHET-XGLRFROISA-N
XLogP3.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid (CID 70005211) is 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid is Cc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid?
The InChIKey is YPBPRHKTTYTHET-XGLRFROISA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(2)14-19(25-21(27)15-31-20-13-9-8-10-17(20)3)22(28)26-24(4,23(29)30)18-11-6-5-7-12-18/h5-13,16,19H,14-15H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t19-,24?/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid?
2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 70005211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).