tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate

C14H19NO3S — CID 10564781

IUPACtert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CS)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)11(9-19)15-12(16)10-7-5-4-6-8-10/h4-8,11,19H,9H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyDLMLORHZNNZOKO-LLVKDONJSA-N
MW281.38 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate

tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate (PubChem CID 10564781) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
PubChem CID10564781
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nametert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CS)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)11(9-19)15-12(16)10-7-5-4-6-8-10/h4-8,11,19H,9H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyDLMLORHZNNZOKO-LLVKDONJSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
tert-butyl (2S)-2-benzamido-3-hydroxynonanoate
CID 101351639
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
CID 139641956
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate (CID 10564781) is tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate is CC(C)(C)OC(=O)[C@@H](CS)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate?
The InChIKey is DLMLORHZNNZOKO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)11(9-19)15-12(16)10-7-5-4-6-8-10/h4-8,11,19H,9H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate?
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate is sourced from PubChem (CID 10564781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).