[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate

C20H27NO7S2 — CID 134482987

IUPAC[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7S2/c1-13(2)16(22)27-12-28-19(25)30-11-15(21-18(24)20(3,4)29)17(23)26-10-14-8-6-5-7-9-14/h5-9,13,15,29H,10-12H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyRLSLZLPIRPIALW-HNNXBMFYSA-N
MW457.57 g/mol
LogP2.95
Rot. Bonds10

About [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate

[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (PubChem CID 134482987) has the molecular formula C20H27NO7S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
PubChem CID134482987
Molecular FormulaC20H27NO7S2
Molecular Weight457.57 g/mol
Exact Mass457.12
IUPAC Name[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7S2/c1-13(2)16(22)27-12-28-19(25)30-11-15(21-18(24)20(3,4)29)17(23)26-10-14-8-6-5-7-9-14/h5-9,13,15,29H,10-12H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyRLSLZLPIRPIALW-HNNXBMFYSA-N
XLogP2.95
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
CID 134483056
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
CID 7021868
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate
CID 167076108
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The IUPAC name of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (CID 134482987) is [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.
What is the SMILES notation for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The canonical SMILES for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
The InChIKey is RLSLZLPIRPIALW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27NO7S2/c1-13(2)16(22)27-12-28-19(25)30-11-15(21-18(24)20(3,4)29)17(23)26-10-14-8-6-5-7-9-14/h5-9,13,15,29H,10-12H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate has a molecular weight of 457.57 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 134482987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).