propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate

C8H15NO3S — CID 124677164

IUPACpropan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)[C@H](C)S
InChIInChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11)/t6-/m0/s1
InChIKeyMMXNPIVUXOFKQB-LURJTMIESA-N
MW205.28 g/mol
LogP0.37
Rot. Bonds4

About propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate

propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate (PubChem CID 124677164) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate
PubChem CID124677164
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namepropan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)[C@H](C)S
InChIInChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11)/t6-/m0/s1
InChIKeyMMXNPIVUXOFKQB-LURJTMIESA-N
XLogP0.37
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.37
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

propan-2-yl 2-(2-sulfanylpropanoylamino)acetate
CID 86138159
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-ethoxyethyl 2-(2-sulfanylpropanoylamino)acetate
CID 145330839
sodium 2-[[(2R)-2-sulfanylpropanoyl]amino]acetate
CID 76968776
propan-2-yl 2-(fluoroamino)acetate
CID 89108971
propan-2-yl 2-[[2-(tert-butylamino)-2-oxoethyl]amino]acetate
CID 115356445
[(2R)-4-methylpentan-2-yl] 2-[[(2R)-2-methylbutanoyl]amino]acetate
CID 97025290
ethane;(2R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylpropanamide
CID 145330870
propan-2-yl 2-(cyclopentanecarbonylamino)acetate
CID 56808767
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
CID 130365267
N-[2-(2-aminoethylamino)-2-oxoethyl]-2-sulfanylpropanamide
CID 131862944

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate (CID 124677164) is propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate is CC(C)OC(=O)CNC(=O)[C@H](C)S.
What is the InChIKey of propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate?
The InChIKey is MMXNPIVUXOFKQB-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11)/t6-/m0/s1.
What are the key properties of propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate?
propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate has a molecular weight of 205.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2S)-2-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 124677164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).