methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C22H33N3O6 — CID 21125946

IUPACmethyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCO)NCC=O
InChIInChI=1S/C22H33N3O6/c1-15(2)13-18(24-20(28)17(9-11-26)23-10-12-27)21(29)25-19(22(30)31-3)14-16-7-5-4-6-8-16/h4-8,12,15,17-19,23,26H,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCWLJKUMUVVJIFB-UHFFFAOYSA-N
MW435.52 g/mol
LogP-0.04
Rot. Bonds14

About methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 21125946) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID21125946
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Namemethyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCO)NCC=O
InChIInChI=1S/C22H33N3O6/c1-15(2)13-18(24-20(28)17(9-11-26)23-10-12-27)21(29)25-19(22(30)31-3)14-16-7-5-4-6-8-16/h4-8,12,15,17-19,23,26H,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCWLJKUMUVVJIFB-UHFFFAOYSA-N
XLogP-0.04
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 170328413
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 89339322
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 21125946) is methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCO)NCC=O.
What is the InChIKey of methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is CWLJKUMUVVJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-15(2)13-18(24-20(28)17(9-11-26)23-10-12-27)21(29)25-19(22(30)31-3)14-16-7-5-4-6-8-16/h4-8,12,15,17-19,23,26H,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 435.52 g/mol, XLogP of -0.04, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 21125946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).