4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C20H29N5O8 — CID 18743762

IUPAC4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H29N5O8/c1-10(27)16(25-17(29)12(21)9-26)19(31)23-13(7-11-5-3-2-4-6-11)18(30)24-14(20(32)33)8-15(22)28/h2-6,10,12-14,16,26-27H,7-9,21H2,1H3,(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)
InChIKeyPAGHSKFWOYEEPT-UHFFFAOYSA-N
MW467.48 g/mol
LogP-3.66
Rot. Bonds13

About 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18743762) has the molecular formula C20H29N5O8 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID18743762
Molecular FormulaC20H29N5O8
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H29N5O8/c1-10(27)16(25-17(29)12(21)9-26)19(31)23-13(7-11-5-3-2-4-6-11)18(30)24-14(20(32)33)8-15(22)28/h2-6,10,12-14,16,26-27H,7-9,21H2,1H3,(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)
InChIKeyPAGHSKFWOYEEPT-UHFFFAOYSA-N
XLogP-3.66
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 5-3.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18261132
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22657586
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 145457323
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742563
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18743760
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175704969
(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145454269
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18745030
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22703576

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 18743762) is 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PAGHSKFWOYEEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O8/c1-10(27)16(25-17(29)12(21)9-26)19(31)23-13(7-11-5-3-2-4-6-11)18(30)24-14(20(32)33)8-15(22)28/h2-6,10,12-14,16,26-27H,7-9,21H2,1H3,(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33).
What are the key properties of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 467.48 g/mol, XLogP of -3.66, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18743762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).