3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H23N3O8 — CID 134555905

IUPAC3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C18H23N3O8/c1-9(22)13(6-10-2-4-11(23)5-3-10)20-18(29)14(8-16(26)27)21-17(28)12(19)7-15(24)25/h2-5,12-14,23H,6-8,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27)
InChIKeySYZGCLNQMMQIBX-UHFFFAOYSA-N
MW409.40 g/mol
LogP-1.23
Rot. Bonds11

About 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134555905) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134555905
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C18H23N3O8/c1-9(22)13(6-10-2-4-11(23)5-3-10)20-18(29)14(8-16(26)27)21-17(28)12(19)7-15(24)25/h2-5,12-14,23H,6-8,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27)
InChIKeySYZGCLNQMMQIBX-UHFFFAOYSA-N
XLogP-1.23
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253748
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951304
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 22659321
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18254053
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175961371
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301591
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 22659620
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18744376
3-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 22703321

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 134555905) is 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SYZGCLNQMMQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8/c1-9(22)13(6-10-2-4-11(23)5-3-10)20-18(29)14(8-16(26)27)21-17(28)12(19)7-15(24)25/h2-5,12-14,23H,6-8,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27).
What are the key properties of 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 409.40 g/mol, XLogP of -1.23, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134555905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).