4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C17H23N3O7 — CID 18218358

IUPAC4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N3O7/c1-9(18)15(24)19-12(6-7-14(22)23)16(25)20-13(17(26)27)8-10-2-4-11(21)5-3-10/h2-5,9,12-13,21H,6-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27)
InChIKeyROLXPVQSRCPVGK-UHFFFAOYSA-N
MW381.39 g/mol
LogP-0.80
Rot. Bonds10

About 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18218358) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18218358
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N3O7/c1-9(18)15(24)19-12(6-7-14(22)23)16(25)20-13(17(26)27)8-10-2-4-11(21)5-3-10/h2-5,9,12-13,21H,6-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27)
InChIKeyROLXPVQSRCPVGK-UHFFFAOYSA-N
XLogP-0.80
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18234932
4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18234292
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234940
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18234937
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234934
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175857800
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18235333
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18746411
3-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18237018

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 18218358) is 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is ROLXPVQSRCPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-9(18)15(24)19-12(6-7-14(22)23)16(25)20-13(17(26)27)8-10-2-4-11(21)5-3-10/h2-5,9,12-13,21H,6-8,18H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27).
What are the key properties of 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 381.39 g/mol, XLogP of -0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18218358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).