3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C18H24N4O9 — CID 18490715

IUPAC3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O9/c19-7-14(25)20-13(8-23)17(29)21-11(6-15(26)27)16(28)22-12(18(30)31)5-9-1-3-10(24)4-2-9/h1-4,11-13,23-24H,5-8,19H2,(H,20,25)(H,21,29)(H,22,28)(H,26,27)(H,30,31)
InChIKeyLPDOZPYLVPSNNN-UHFFFAOYSA-N
MW440.41 g/mol
LogP-3.10
Rot. Bonds12

About 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18490715) has the molecular formula C18H24N4O9 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID18490715
Molecular FormulaC18H24N4O9
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O9/c19-7-14(25)20-13(8-23)17(29)21-11(6-15(26)27)16(28)22-12(18(30)31)5-9-1-3-10(24)4-2-9/h1-4,11-13,23-24H,5-8,19H2,(H,20,25)(H,21,29)(H,22,28)(H,26,27)(H,30,31)
InChIKeyLPDOZPYLVPSNNN-UHFFFAOYSA-N
XLogP-3.10
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18490755
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18487595
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220980
(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
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489777
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418512
2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18491837
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489915
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18490715) is 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is NCC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is LPDOZPYLVPSNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O9/c19-7-14(25)20-13(8-23)17(29)21-11(6-15(26)27)16(28)22-12(18(30)31)5-9-1-3-10(24)4-2-9/h1-4,11-13,23-24H,5-8,19H2,(H,20,25)(H,21,29)(H,22,28)(H,26,27)(H,30,31).
What are the key properties of 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 440.41 g/mol, XLogP of -3.10, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18490715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).