2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C21H33N3O4 — CID 18223252

IUPAC2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33N3O4/c1-13(2)10-17(20(26)24-18(21(27)28)11-14(3)4)23-19(25)16(22)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyYTILBRIUASDGBL-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.70
Rot. Bonds11

About 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18223252) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID18223252
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33N3O4/c1-13(2)10-17(20(26)24-18(21(27)28)11-14(3)4)23-19(25)16(22)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyYTILBRIUASDGBL-UHFFFAOYSA-N
XLogP1.70
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 19951874
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
CID 102185128
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10235920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18223252) is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YTILBRIUASDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-13(2)10-17(20(26)24-18(21(27)28)11-14(3)4)23-19(25)16(22)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 391.51 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18223252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).