(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

C12H15N3O4S — CID 141441123

IUPAC(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(=O)S[C@@H](CNC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-8(16)20-10(12(18)19)7-13-11(17)4-3-9-5-6-14-15(9)2/h3-6,10H,7H2,1-2H3,(H,13,17)(H,18,19)/b4-3+/t10-/m0/s1
InChIKeyAKCUBWQKUGSJFY-FSIBCCDJSA-N
MW297.34 g/mol
LogP0.28
Rot. Bonds6

About (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 141441123) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID141441123
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(=O)S[C@@H](CNC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-8(16)20-10(12(18)19)7-13-11(17)4-3-9-5-6-14-15(9)2/h3-6,10H,7H2,1-2H3,(H,13,17)(H,18,19)/b4-3+/t10-/m0/s1
InChIKeyAKCUBWQKUGSJFY-FSIBCCDJSA-N
XLogP0.28
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-Sulfanylpiperidin-2-ylidene)methyl]pyrazol-1-yl]propanoic acid
CID 177709069
4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43171422
6-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]hexanoic acid
CID 43352872
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43353410
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 43354390
3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
CID 43354728
4-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
CID 43354989
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
CID 43355252
3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
CID 43357657
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid
CID 43358791
3-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359295
3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
CID 43360800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (CID 141441123) is (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is CC(=O)S[C@@H](CNC(=O)/C=C/c1ccnn1C)C(=O)O.
What is the InChIKey of (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is AKCUBWQKUGSJFY-FSIBCCDJSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8(16)20-10(12(18)19)7-13-11(17)4-3-9-5-6-14-15(9)2/h3-6,10H,7H2,1-2H3,(H,13,17)(H,18,19)/b4-3+/t10-/m0/s1.
What are the key properties of (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 141441123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).