2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid

C20H29N3O5S — CID 170391367

IUPAC2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCC1CCNS1)C(=O)O
InChIInChI=1S/C20H29N3O5S/c1-13(20(27)28)22-19(26)17(12-14-6-8-15(24)9-7-14)23-18(25)5-3-2-4-16-10-11-21-29-16/h6-9,13,16-17,21,24H,2-5,10-12H2,1H3,(H,22,26)(H,23,25)(H,27,28)
InChIKeyVZTWBDKHNVHOMC-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.58
Rot. Bonds11

About 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid

2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid (PubChem CID 170391367) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid
PubChem CID170391367
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCC1CCNS1)C(=O)O
InChIInChI=1S/C20H29N3O5S/c1-13(20(27)28)22-19(26)17(12-14-6-8-15(24)9-7-14)23-18(25)5-3-2-4-16-10-11-21-29-16/h6-9,13,16-17,21,24H,2-5,10-12H2,1H3,(H,22,26)(H,23,25)(H,27,28)
InChIKeyVZTWBDKHNVHOMC-UHFFFAOYSA-N
XLogP1.58
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22062738
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18487483
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
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18489819
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 45107549
(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175107604
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18257635
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18479918

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid (CID 170391367) is 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCC1CCNS1)C(=O)O.
What is the InChIKey of 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid?
The InChIKey is VZTWBDKHNVHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13(20(27)28)22-19(26)17(12-14-6-8-15(24)9-7-14)23-18(25)5-3-2-4-16-10-11-21-29-16/h6-9,13,16-17,21,24H,2-5,10-12H2,1H3,(H,22,26)(H,23,25)(H,27,28).
What are the key properties of 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid?
2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 423.54 g/mol, XLogP of 1.58, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxyphenyl)-2-[5-(1,2-thiazolidin-5-yl)pentanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 170391367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).