(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid

C9H14N2O4S — CID 154389821

IUPAC(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CSCNC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-8(13)11-7(9(14)15)4-16-5-10-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyXYXIBKMDAFAGJO-ZETCQYMHSA-N
MW246.29 g/mol
LogP-0.43
Rot. Bonds7

About (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid

(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid (PubChem CID 154389821) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
PubChem CID154389821
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CSCNC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-3-8(13)11-7(9(14)15)4-16-5-10-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyXYXIBKMDAFAGJO-ZETCQYMHSA-N
XLogP-0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(prop-2-enoylamino)pentanoic acid
CID 18798141
3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 57369309
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid (CID 154389821) is (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)N[C@@H](CSCNC(C)=O)C(=O)O.
What is the InChIKey of (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is XYXIBKMDAFAGJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-8(13)11-7(9(14)15)4-16-5-10-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,12)(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid?
(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 154389821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).