2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C14H19N3O5S — CID 18220980

IUPAC2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5S/c15-6-12(19)16-11(7-23)13(20)17-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,19)(H,17,20)(H,21,22)
InChIKeyGYAUWXXORNTCHU-UHFFFAOYSA-N
MW341.39 g/mol
LogP-1.12
Rot. Bonds8

About 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18220980) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18220980
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5S/c15-6-12(19)16-11(7-23)13(20)17-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,19)(H,17,20)(H,21,22)
InChIKeyGYAUWXXORNTCHU-UHFFFAOYSA-N
XLogP-1.12
TPSA141.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487223
(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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18491926
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18486374
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18490715
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18235463
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210
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-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
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 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18220980) is 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is GYAUWXXORNTCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c15-6-12(19)16-11(7-23)13(20)17-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 341.39 g/mol, XLogP of -1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18220980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).