4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C24H36N4O9 — CID 18297914

IUPAC4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C24H36N4O9/c1-4-12(2)19(25)22(34)28-20(13(3)29)23(35)26-16(9-10-18(31)32)21(33)27-17(24(36)37)11-14-5-7-15(30)8-6-14/h5-8,12-13,16-17,19-20,29-30H,4,9-11,25H2,1-3H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
InChIKeyPFYQPOYZTMVKQM-UHFFFAOYSA-N
MW524.57 g/mol
LogP-0.91
Rot. Bonds15

About 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18297914) has the molecular formula C24H36N4O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18297914
Molecular FormulaC24H36N4O9
Molecular Weight524.57 g/mol
Exact Mass524.25
IUPAC Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C24H36N4O9/c1-4-12(2)19(25)22(34)28-20(13(3)29)23(35)26-16(9-10-18(31)32)21(33)27-17(24(36)37)11-14-5-7-15(30)8-6-14/h5-8,12-13,16-17,19-20,29-30H,4,9-11,25H2,1-3H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
InChIKeyPFYQPOYZTMVKQM-UHFFFAOYSA-N
XLogP-0.91
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 5-0.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18298161
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293782
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18298169
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293788
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 22701979
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18501880
(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 145456091
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
(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
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22701763
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18256819
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18260988

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 18297914) is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O.
What is the InChIKey of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is PFYQPOYZTMVKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O9/c1-4-12(2)19(25)22(34)28-20(13(3)29)23(35)26-16(9-10-18(31)32)21(33)27-17(24(36)37)11-14-5-7-15(30)8-6-14/h5-8,12-13,16-17,19-20,29-30H,4,9-11,25H2,1-3H3,(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37).
What are the key properties of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 524.57 g/mol, XLogP of -0.91, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18297914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).