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

C22H28N4O12 — CID 22699837

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N4O12/c23-12(5-6-16(28)29)19(34)24-13(7-10-1-3-11(27)4-2-10)20(35)25-14(8-17(30)31)21(36)26-15(22(37)38)9-18(32)33/h1-4,12-15,27H,5-9,23H2,(H,24,34)(H,25,35)(H,26,36)(H,28,29)(H,30,31)(H,32,33)(H,37,38)
InChIKeyGCJDAPLYGOTPMN-UHFFFAOYSA-N
MW540.48 g/mol
LogP-2.38
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 22699837) has the molecular formula C22H28N4O12 and a molecular weight of 540.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID22699837
Molecular FormulaC22H28N4O12
Molecular Weight540.48 g/mol
Exact Mass540.17
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H28N4O12/c23-12(5-6-16(28)29)19(34)24-13(7-10-1-3-11(27)4-2-10)20(35)25-14(8-17(30)31)21(36)26-15(22(37)38)9-18(32)33/h1-4,12-15,27H,5-9,23H2,(H,24,34)(H,25,35)(H,26,36)(H,28,29)(H,30,31)(H,32,33)(H,37,38)
InChIKeyGCJDAPLYGOTPMN-UHFFFAOYSA-N
XLogP-2.38
TPSA282.75 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 5-2.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18220465
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699816
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264011
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699876
(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
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264411
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711201
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 22699837) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is GCJDAPLYGOTPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O12/c23-12(5-6-16(28)29)19(34)24-13(7-10-1-3-11(27)4-2-10)20(35)25-14(8-17(30)31)21(36)26-15(22(37)38)9-18(32)33/h1-4,12-15,27H,5-9,23H2,(H,24,34)(H,25,35)(H,26,36)(H,28,29)(H,30,31)(H,32,33)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 540.48 g/mol, XLogP of -2.38, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22699837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).