(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C10H19NO4S — CID 7018740

IUPAC(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyIBCCMMVPGKVLAX-ZETCQYMHSA-N
MW249.33 g/mol
LogP1.72
Rot. Bonds5

About (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7018740) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7018740
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyIBCCMMVPGKVLAX-ZETCQYMHSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7018740) is (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IBCCMMVPGKVLAX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7018740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).