2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C21H32N4O6 — CID 18492628

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C21H32N4O6/c1-11(2)17(24-16(27)10-22)20(29)25-18(12(3)4)19(28)23-15(21(30)31)9-13-5-7-14(26)8-6-13/h5-8,11-12,15,17-18,26H,9-10,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)(H,30,31)
InChIKeyRJZRJXMBHFWDFB-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.26
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18492628) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18492628
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C21H32N4O6/c1-11(2)17(24-16(27)10-22)20(29)25-18(12(3)4)19(28)23-15(21(30)31)9-13-5-7-14(26)8-6-13/h5-8,11-12,15,17-18,26H,9-10,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)(H,30,31)
InChIKeyRJZRJXMBHFWDFB-UHFFFAOYSA-N
XLogP-0.26
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18492229
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18492591
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10258651
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 65227624
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 25184274
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19952002
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220980
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18492628) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RJZRJXMBHFWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-11(2)17(24-16(27)10-22)20(29)25-18(12(3)4)19(28)23-15(21(30)31)9-13-5-7-14(26)8-6-13/h5-8,11-12,15,17-18,26H,9-10,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 436.51 g/mol, XLogP of -0.26, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18492628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).