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

C19H28N4O5 — CID 18490225

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-11(2)16(18(26)21-12(3)19(27)28)23-17(25)14(22-15(24)10-20)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyRTRZTZOYCUKQGV-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.60
Rot. Bonds10

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 18490225) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID18490225
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-11(2)16(18(26)21-12(3)19(27)28)23-17(25)14(22-15(24)10-20)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyRTRZTZOYCUKQGV-UHFFFAOYSA-N
XLogP-0.60
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18490232
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18489897
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175791032
(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-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18492229
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 18490225) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is RTRZTZOYCUKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-11(2)16(18(26)21-12(3)19(27)28)23-17(25)14(22-15(24)10-20)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of -0.60, 10 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-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18490225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).