2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C20H29N5O8 — CID 18742437

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H29N5O8/c21-12(9-26)17(29)24-14(8-11-4-2-1-3-5-11)19(31)23-13(6-7-16(22)28)18(30)25-15(10-27)20(32)33/h1-5,12-15,26-27H,6-10,21H2,(H2,22,28)(H,23,31)(H,24,29)(H,25,30)(H,32,33)
InChIKeyUZVYASIAROJJRR-UHFFFAOYSA-N
MW467.48 g/mol
LogP-3.65
Rot. Bonds14

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18742437) has the molecular formula C20H29N5O8 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18742437
Molecular FormulaC20H29N5O8
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H29N5O8/c21-12(9-26)17(29)24-14(8-11-4-2-1-3-5-11)19(31)23-13(6-7-16(22)28)18(30)25-15(10-27)20(32)33/h1-5,12-15,26-27H,6-10,21H2,(H2,22,28)(H,23,31)(H,24,29)(H,25,30)(H,32,33)
InChIKeyUZVYASIAROJJRR-UHFFFAOYSA-N
XLogP-3.65
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 5-3.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18482090
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145457198
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18744564
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18252755
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18742168
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18742357
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18260604
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 25192715
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18742035
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18742437) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is UZVYASIAROJJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O8/c21-12(9-26)17(29)24-14(8-11-4-2-1-3-5-11)19(31)23-13(6-7-16(22)28)18(30)25-15(10-27)20(32)33/h1-5,12-15,26-27H,6-10,21H2,(H2,22,28)(H,23,31)(H,24,29)(H,25,30)(H,32,33).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 467.48 g/mol, XLogP of -3.65, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18742437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).