2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C21H32N4O6 — CID 18748085

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O6/c1-4-12(2)18(25-16(27)11-23-19(28)17(22)13(3)26)20(29)24-15(21(30)31)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,26H,4,10-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyLECNNZYIYYZDLH-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.85
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18748085) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID18748085
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O6/c1-4-12(2)18(25-16(27)11-23-19(28)17(22)13(3)26)20(29)24-15(21(30)31)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,26H,4,10-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyLECNNZYIYYZDLH-UHFFFAOYSA-N
XLogP-0.85
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748225
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249490
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18235690
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18748076
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19597189
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294518
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145456285
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 10328531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 18748085) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LECNNZYIYYZDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-4-12(2)18(25-16(27)11-23-19(28)17(22)13(3)26)20(29)24-15(21(30)31)10-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,26H,4,10-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 436.51 g/mol, XLogP of -0.85, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18748085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).