3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C18H24N4O8 — CID 18233932

IUPAC3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O8/c1-9(19)16(27)22-12(7-15(25)26)17(28)20-8-14(24)21-13(18(29)30)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)
InChIKeyCLXQCVYNEPSKFH-UHFFFAOYSA-N
MW424.41 g/mol
LogP-2.07
Rot. Bonds11

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

3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18233932) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18233932
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O8/c1-9(19)16(27)22-12(7-15(25)26)17(28)20-8-14(24)21-13(18(29)30)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)
InChIKeyCLXQCVYNEPSKFH-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

Analyze 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18747970
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18235463
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
3-amino-4-[[1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250653
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18239800
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18487595

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18233932) is 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is CLXQCVYNEPSKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O8/c1-9(19)16(27)22-12(7-15(25)26)17(28)20-8-14(24)21-13(18(29)30)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 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic 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 3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).