2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid

C18H27N3O4S — CID 134736234

IUPAC2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid
SMILESCCCCCCCc1nc(/C=C/C(=O)NCC(=O)NC(C)C(=O)O)cs1
InChIInChI=1S/C18H27N3O4S/c1-3-4-5-6-7-8-17-21-14(12-26-17)9-10-15(22)19-11-16(23)20-13(2)18(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/b10-9+
InChIKeyHQXAVJAVLMJBRC-MDZDMXLPSA-N
MW381.50 g/mol
LogP2.37
Rot. Bonds12

About 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid (PubChem CID 134736234) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid
PubChem CID134736234
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid
SMILESCCCCCCCc1nc(/C=C/C(=O)NCC(=O)NC(C)C(=O)O)cs1
InChIInChI=1S/C18H27N3O4S/c1-3-4-5-6-7-8-17-21-14(12-26-17)9-10-15(22)19-11-16(23)20-13(2)18(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/b10-9+
InChIKeyHQXAVJAVLMJBRC-MDZDMXLPSA-N
XLogP2.37
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid (CID 134736234) is 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid is CCCCCCCc1nc(/C=C/C(=O)NCC(=O)NC(C)C(=O)O)cs1.
What is the InChIKey of 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is HQXAVJAVLMJBRC-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-4-5-6-7-8-17-21-14(12-26-17)9-10-15(22)19-11-16(23)20-13(2)18(24)25/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/b10-9+.
What are the key properties of 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-3-(2-heptyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 134736234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).