(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H23NO6S — CID 140727813

IUPAC(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)OCC=CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-10(16)20-7-5-6-8-22-9-11(12(17)18)15-13(19)21-14(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyWQDFABHVIHLVBV-NSHDSACASA-N
MW333.41 g/mol
LogP1.82
Rot. Bonds8

About (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 140727813) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID140727813
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)OCC=CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-10(16)20-7-5-6-8-22-9-11(12(17)18)15-13(19)21-14(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyWQDFABHVIHLVBV-NSHDSACASA-N
XLogP1.82
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164735679
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 140727813) is (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)OCC=CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WQDFABHVIHLVBV-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO6S/c1-10(16)20-7-5-6-8-22-9-11(12(17)18)15-13(19)21-14(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 140727813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).