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

C23H36N4O5 — CID 18490044

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C23H36N4O5/c1-5-15(4)20(22(30)26-18(23(31)32)11-14(2)3)27-21(29)17(25-19(28)13-24)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,5,11-13,24H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyXLKMZUAPNAGMDS-UHFFFAOYSA-N
MW448.56 g/mol
LogP0.82
Rot. Bonds13

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18490044) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID18490044
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C23H36N4O5/c1-5-15(4)20(22(30)26-18(23(31)32)11-14(2)3)27-21(29)17(25-19(28)13-24)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,5,11-13,24H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyXLKMZUAPNAGMDS-UHFFFAOYSA-N
XLogP0.82
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18295273
2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18974796
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 118797284
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18489926
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10148152
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18307640
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71352383
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18488475
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18490044) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XLKMZUAPNAGMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-5-15(4)20(22(30)26-18(23(31)32)11-14(2)3)27-21(29)17(25-19(28)13-24)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,5,11-13,24H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 448.56 g/mol, XLogP of 0.82, 13 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-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18490044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).