2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid

C18H24N4O8 — CID 18491837

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8/c1-9(16(27)22-13(18(29)30)7-15(25)26)20-17(28)12(21-14(24)8-19)6-10-2-4-11(23)5-3-10/h2-5,9,12-13,23H,6-8,19H2,1H3,(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30)
InChIKeyXBGVPPZNAIVJPW-UHFFFAOYSA-N
MW424.41 g/mol
LogP-2.07
Rot. Bonds11

About 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid

2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 18491837) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
PubChem CID18491837
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8/c1-9(16(27)22-13(18(29)30)7-15(25)26)20-17(28)12(21-14(24)8-19)6-10-2-4-11(23)5-3-10/h2-5,9,12-13,23H,6-8,19H2,1H3,(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30)
InChIKeyXBGVPPZNAIVJPW-UHFFFAOYSA-N
XLogP-2.07
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18492056
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489477
3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18490715
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
CID 22701664
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18485109
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 25125779
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid (CID 18491837) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid?
The InChIKey is XBGVPPZNAIVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O8/c1-9(16(27)22-13(18(29)30)7-15(25)26)20-17(28)12(21-14(24)8-19)6-10-2-4-11(23)5-3-10/h2-5,9,12-13,23H,6-8,19H2,1H3,(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid has a molecular weight of 424.41 g/mol, XLogP of -2.07, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 18491837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).