methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate

C21H32N4O6 — CID 3840577

IUPACmethyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)OC
InChIInChI=1S/C21H32N4O6/c1-5-12(2)18(21(30)24-13(3)19(28)23-11-17(27)31-4)25-20(29)16(22)10-14-6-8-15(26)9-7-14/h6-9,12-13,16,18,26H,5,10-11,22H2,1-4H3,(H,23,28)(H,24,30)(H,25,29)
InChIKeyXMZGKXDUNBTSJW-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.41
Rot. Bonds11

About methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate

methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate (PubChem CID 3840577) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate
PubChem CID3840577
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Namemethyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)OC
InChIInChI=1S/C21H32N4O6/c1-5-12(2)18(21(30)24-13(3)19(28)23-11-17(27)31-4)25-20(29)16(22)10-14-6-8-15(26)9-7-14/h6-9,12-13,16,18,26H,5,10-11,22H2,1-4H3,(H,23,28)(H,24,30)(H,25,29)
InChIKeyXMZGKXDUNBTSJW-UHFFFAOYSA-N
XLogP-0.41
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate with MolForge

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Related Compounds

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19950204
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19953981
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19953849
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19953630
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175706933
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18232151
6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
CID 19950206
2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid
CID 6438539
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19953977
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951802
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate?
The IUPAC name of methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate (CID 3840577) is methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate?
The canonical SMILES for methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate is CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate?
The InChIKey is XMZGKXDUNBTSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-5-12(2)18(21(30)24-13(3)19(28)23-11-17(27)31-4)25-20(29)16(22)10-14-6-8-15(26)9-7-14/h6-9,12-13,16,18,26H,5,10-11,22H2,1-4H3,(H,23,28)(H,24,30)(H,25,29).
What are the key properties of methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate?
methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate has a molecular weight of 436.51 g/mol, XLogP of -0.41, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate is sourced from PubChem (CID 3840577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).