2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C21H32N4O7 — CID 18297709

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-3-12(2)17(22)20(30)25-16(11-27)19(29)24-15(10-26)18(28)23-14(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-17,26-27H,3,9-11,22H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)(H,31,32)
InChIKeyNCPUOUINFVUZLI-UHFFFAOYSA-N
MW452.51 g/mol
LogP-1.87
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18297709) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18297709
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-3-12(2)17(22)20(30)25-16(11-27)19(29)24-15(10-26)18(28)23-14(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-17,26-27H,3,9-11,22H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)(H,31,32)
InChIKeyNCPUOUINFVUZLI-UHFFFAOYSA-N
XLogP-1.87
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294121
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294518
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18296918
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297774
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18297667
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10219167
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19940370
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 18297709) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NCPUOUINFVUZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-3-12(2)17(22)20(30)25-16(11-27)19(29)24-15(10-26)18(28)23-14(21(31)32)9-13-7-5-4-6-8-13/h4-8,12,14-17,26-27H,3,9-11,22H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 452.51 g/mol, XLogP of -1.87, 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-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18297709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).