2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C23H34N4O8 — CID 22698845

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-13(2)10-17(23(34)35)26-21(32)16(11-14-6-4-3-5-7-14)25-22(33)18(12-28)27-20(31)15(24)8-9-19(29)30/h3-7,13,15-18,28H,8-12,24H2,1-2H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)
InChIKeyJQQJXNVMAYUAOO-UHFFFAOYSA-N
MW494.55 g/mol
LogP-1.00
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 22698845) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID22698845
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-13(2)10-17(23(34)35)26-21(32)16(11-14-6-4-3-5-7-14)25-22(33)18(12-28)27-20(31)15(24)8-9-19(29)30/h3-7,13,15-18,28H,8-12,24H2,1-2H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)
InChIKeyJQQJXNVMAYUAOO-UHFFFAOYSA-N
XLogP-1.00
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-1.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22696857
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704746
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696967
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696687
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10283854
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264752
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10285048
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22696863
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 22698845) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JQQJXNVMAYUAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-13(2)10-17(23(34)35)26-21(32)16(11-14-6-4-3-5-7-14)25-22(33)18(12-28)27-20(31)15(24)8-9-19(29)30/h3-7,13,15-18,28H,8-12,24H2,1-2H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 494.55 g/mol, XLogP of -1.00, 15 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-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22698845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).