2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C22H34N4O8 — CID 19941651

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H34N4O8/c1-10(2)17(21(32)26-18(12(4)28)22(33)34)25-19(30)15(24-20(31)16(23)11(3)27)9-13-5-7-14(29)8-6-13/h5-8,10-12,15-18,27-29H,9,23H2,1-4H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)
InChIKeyKKRRVODWHLMYQT-UHFFFAOYSA-N
MW482.53 g/mol
LogP-1.78
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19941651) has the molecular formula C22H34N4O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19941651
Molecular FormulaC22H34N4O8
Molecular Weight482.53 g/mol
Exact Mass482.24
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H34N4O8/c1-10(2)17(21(32)26-18(12(4)28)22(33)34)25-19(30)15(24-20(31)16(23)11(3)27)9-13-5-7-14(29)8-6-13/h5-8,10-12,15-18,27-29H,9,23H2,1-4H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)
InChIKeyKKRRVODWHLMYQT-UHFFFAOYSA-N
XLogP-1.78
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 5-1.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18750666
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19941970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19941590
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 99722899
(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 145453710
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 19940820
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19942019
(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 46196015
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18492229
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19940555
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 101450364
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22701677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 19941651) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KKRRVODWHLMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O8/c1-10(2)17(21(32)26-18(12(4)28)22(33)34)25-19(30)15(24-20(31)16(23)11(3)27)9-13-5-7-14(29)8-6-13/h5-8,10-12,15-18,27-29H,9,23H2,1-4H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 482.53 g/mol, XLogP of -1.78, 12 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-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19941651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).