2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C21H32N4O5 — CID 18492623

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C21H32N4O5/c1-12(2)17(24-16(26)11-22)20(28)25-18(13(3)4)19(27)23-15(21(29)30)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyROKKKJBWKVIZGI-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.04
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18492623) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18492623
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C21H32N4O5/c1-12(2)17(24-16(26)11-22)20(28)25-18(13(3)4)19(27)23-15(21(29)30)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30)
InChIKeyROKKKJBWKVIZGI-UHFFFAOYSA-N
XLogP0.04
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492628
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18492366
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485075
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 124713083
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18240137
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 18492623) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ROKKKJBWKVIZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-12(2)17(24-16(26)11-22)20(28)25-18(13(3)4)19(27)23-15(21(29)30)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 0.04, 11 rotatable bonds, 5 hydrogen bond donors, and 5 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-phenylpropanoic acid is sourced from PubChem (CID 18492623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).