2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C21H30N4O8 — CID 19951354

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H30N4O8/c1-3-11(2)18(21(32)33)25-16(27)10-23-20(31)15(9-17(28)29)24-19(30)14(22)8-12-4-6-13(26)7-5-12/h4-7,11,14-15,18,26H,3,8-10,22H2,1-2H3,(H,23,31)(H,24,30)(H,25,27)(H,28,29)(H,32,33)
InChIKeyFNBKFTXAMSEHLT-UHFFFAOYSA-N
MW466.49 g/mol
LogP-1.05
Rot. Bonds13

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 19951354) has the molecular formula C21H30N4O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID19951354
Molecular FormulaC21H30N4O8
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H30N4O8/c1-3-11(2)18(21(32)33)25-16(27)10-23-20(31)15(9-17(28)29)24-19(30)14(22)8-12-4-6-13(26)7-5-12/h4-7,11,14-15,18,26H,3,8-10,22H2,1-2H3,(H,23,31)(H,24,30)(H,25,27)(H,28,29)(H,32,33)
InChIKeyFNBKFTXAMSEHLT-UHFFFAOYSA-N
XLogP-1.05
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-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-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19954921
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19951295
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18484103
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 145458577
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19953630
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18744367
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 52920970
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 22659327
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175706933
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18301600
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 19951354) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is FNBKFTXAMSEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8/c1-3-11(2)18(21(32)33)25-16(27)10-23-20(31)15(9-17(28)29)24-19(30)14(22)8-12-4-6-13(26)7-5-12/h4-7,11,14-15,18,26H,3,8-10,22H2,1-2H3,(H,23,31)(H,24,30)(H,25,27)(H,28,29)(H,32,33).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 466.49 g/mol, XLogP of -1.05, 13 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-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).