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

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

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Related Compounds

potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
CID 114004863
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]-2-(2-methylphenoxy)acetamide
CID 51673879
(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157045
(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051359
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
CID 86779814
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 9157397
2-hydroxy-2-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]propanoic acid
CID 66174192
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277

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).