2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C19H28N4O8 — CID 19940615

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(O)C(N)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C19H28N4O8/c1-9(24)15(20)17(28)23-16(10(2)25)18(29)21-8-14(27)22-13(19(30)31)7-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,24-26H,7-8,20H2,1-2H3,(H,21,29)(H,22,27)(H,23,28)(H,30,31)
InChIKeyTWTCINNBLPXFCL-UHFFFAOYSA-N
MW440.45 g/mol
LogP-2.81
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19940615) has the molecular formula C19H28N4O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID19940615
Molecular FormulaC19H28N4O8
Molecular Weight440.45 g/mol
Exact Mass440.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(O)C(N)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C19H28N4O8/c1-9(24)15(20)17(28)23-16(10(2)25)18(29)21-8-14(27)22-13(19(30)31)7-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,24-26H,7-8,20H2,1-2H3,(H,21,29)(H,22,27)(H,23,28)(H,30,31)
InChIKeyTWTCINNBLPXFCL-UHFFFAOYSA-N
XLogP-2.81
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 5-2.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18748050
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71417658
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18747970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19940555
(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 71441415
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19941590
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748225
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744855
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 19940820
2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18747830
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18743653
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22705595

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 19940615) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(O)C(N)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is TWTCINNBLPXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O8/c1-9(24)15(20)17(28)23-16(10(2)25)18(29)21-8-14(27)22-13(19(30)31)7-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,24-26H,7-8,20H2,1-2H3,(H,21,29)(H,22,27)(H,23,28)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 440.45 g/mol, XLogP of -2.81, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19940615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).