2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C24H34N4O10 — CID 19954083

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34N4O10/c1-12(2)9-17(27-21(34)15(25)10-13-3-5-14(29)6-4-13)23(36)26-16(7-8-19(30)31)22(35)28-18(24(37)38)11-20(32)33/h3-6,12,15-18,29H,7-11,25H2,1-2H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)(H,32,33)(H,37,38)
InChIKeyVPGOEOOUOWQZRC-UHFFFAOYSA-N
MW538.55 g/mol
LogP-0.81
Rot. Bonds16

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 19954083) has the molecular formula C24H34N4O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID19954083
Molecular FormulaC24H34N4O10
Molecular Weight538.55 g/mol
Exact Mass538.23
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34N4O10/c1-12(2)9-17(27-21(34)15(25)10-13-3-5-14(29)6-4-13)23(36)26-16(7-8-19(30)31)22(35)28-18(24(37)38)11-20(32)33/h3-6,12,15-18,29H,7-11,25H2,1-2H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)(H,32,33)(H,37,38)
InChIKeyVPGOEOOUOWQZRC-UHFFFAOYSA-N
XLogP-0.81
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18232038
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 639859
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19954047
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19952310
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19952207
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19954091
4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696672
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19954043
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19952600
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18301641

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 19954083) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is VPGOEOOUOWQZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O10/c1-12(2)9-17(27-21(34)15(25)10-13-3-5-14(29)6-4-13)23(36)26-16(7-8-19(30)31)22(35)28-18(24(37)38)11-20(32)33/h3-6,12,15-18,29H,7-11,25H2,1-2H3,(H,26,36)(H,27,34)(H,28,35)(H,30,31)(H,32,33)(H,37,38).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 538.55 g/mol, XLogP of -0.81, 16 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-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19954083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).