2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C23H36N4O7 — CID 19953977

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C
InChIInChI=1S/C23H36N4O7/c1-5-13(4)19(27-20(30)16(24)10-14-6-8-15(29)9-7-14)22(32)26-18(12(2)3)21(31)25-17(11-28)23(33)34/h6-9,12-13,16-19,28-29H,5,10-11,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)
InChIKeyDAKRBWXTYMALAN-UHFFFAOYSA-N
MW480.56 g/mol
LogP-0.50
Rot. Bonds13

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19953977) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID19953977
Molecular FormulaC23H36N4O7
Molecular Weight480.56 g/mol
Exact Mass480.26
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C
InChIInChI=1S/C23H36N4O7/c1-5-13(4)19(27-20(30)16(24)10-14-6-8-15(29)9-7-14)22(32)26-18(12(2)3)21(31)25-17(11-28)23(33)34/h6-9,12-13,16-19,28-29H,5,10-11,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)
InChIKeyDAKRBWXTYMALAN-UHFFFAOYSA-N
XLogP-0.50
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 5-0.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19953917
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19953797
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-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19953892
(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-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18262264
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18239920
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951802
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 23114441
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238727
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19953944
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 175691958

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 19953977) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DAKRBWXTYMALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-5-13(4)19(27-20(30)16(24)10-14-6-8-15(29)9-7-14)22(32)26-18(12(2)3)21(31)25-17(11-28)23(33)34/h6-9,12-13,16-19,28-29H,5,10-11,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 480.56 g/mol, XLogP of -0.50, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).