3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid

C11H13NO4S — CID 43171583

IUPAC3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccsc1/C=C/C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-7-4-5-17-9(7)2-3-10(14)12-8(6-13)11(15)16/h2-5,8,13H,6H2,1H3,(H,12,14)(H,15,16)/b3-2+
InChIKeyKAGCXXIUTJTGKM-NSCUHMNNSA-N
MW255.29 g/mol
LogP0.63
Rot. Bonds5

About 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid

3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43171583) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID43171583
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESCc1ccsc1/C=C/C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-7-4-5-17-9(7)2-3-10(14)12-8(6-13)11(15)16/h2-5,8,13H,6H2,1H3,(H,12,14)(H,15,16)/b3-2+
InChIKeyKAGCXXIUTJTGKM-NSCUHMNNSA-N
XLogP0.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 5790973
2-[(2E)-3-(Thiophen-2-YL)prop-2-enamido]acetic acid
CID 5793142
diethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanedioate
CID 17476176
2-Acetamido-3-(thiophene-2-carbonylsulfanyl)propanoic acid
CID 19899179
(2R)-2-acetamido-3-(thiophene-2-carbonylsulfanyl)propanoic acid
CID 22815201
methyl (2S)-2-[(4-amino-2-thiophen-2-ylcyclohepta-1,3,5-triene-1-carbonyl)amino]-3-hydroxypropanoate
CID 141924576
(2R)-2-acetamido-3-(thiophen-2-ylmethyldisulfanyl)propanoic acid
CID 168159138
2-[3-(3-Methylthiophen-2-yl)prop-2-enoylamino]acetate
CID 3315575
2-[3-(3-Methylthiophen-2-yl)prop-2-enoylamino]acetic acid
CID 3315576
2-(3-Thiophen-2-ylprop-2-enoylamino)acetic acid
CID 3322962
I+/--(Hydroxymethyl)-4-oxo-5-(2-thienylmethylene)-2-thioxo-3-thiazolidineacetic acid
CID 4762242
(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
CID 7656704

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid (CID 43171583) is 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid is Cc1ccsc1/C=C/C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is KAGCXXIUTJTGKM-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7-4-5-17-9(7)2-3-10(14)12-8(6-13)11(15)16/h2-5,8,13H,6H2,1H3,(H,12,14)(H,15,16)/b3-2+.
What are the key properties of 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid?
3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43171583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).