(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid

C8H15NO4S — CID 143974354

IUPAC(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid
SMILESCC(C)(C)OC(=S)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-8(2,3)13-7(14)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,14)(H,11,12)/t5-/m0/s1
InChIKeyMBSPDJLUMAUVJK-YFKPBYRVSA-N
MW221.28 g/mol
LogP0.12
Rot. Bonds3

About (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid

(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid (PubChem CID 143974354) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid
PubChem CID143974354
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid
SMILESCC(C)(C)OC(=S)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-8(2,3)13-7(14)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,14)(H,11,12)/t5-/m0/s1
InChIKeyMBSPDJLUMAUVJK-YFKPBYRVSA-N
XLogP0.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
3-(tert-butylamino)-2-hydroxypropanoic acid
CID 83694818
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(2S)-3-[(2-ethoxyacetyl)amino]-2-hydroxypropanoic acid
CID 107833755
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
CID 66166062
(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166937037
(2S)-2-hydroxy-3-(2-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 107841057
(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
CID 106279144
2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoic acid
CID 66165028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid (CID 143974354) is (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid is CC(C)(C)OC(=S)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid?
The InChIKey is MBSPDJLUMAUVJK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,3)13-7(14)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,14)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid?
(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid is sourced from PubChem (CID 143974354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).