benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate

C18H23NO7S2 — CID 134483056

IUPACbenzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
SMILESCC(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO7S2/c1-12(20)25-11-26-17(23)28-18(2,3)16(22)19-14(10-27)15(21)24-9-13-7-5-4-6-8-13/h4-8,14,27H,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyLZDOUQUJMNRIHS-AWEZNQCLSA-N
MW429.52 g/mol
LogP2.31
Rot. Bonds9

About benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate

benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate (PubChem CID 134483056) has the molecular formula C18H23NO7S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
PubChem CID134483056
Molecular FormulaC18H23NO7S2
Molecular Weight429.52 g/mol
Exact Mass429.09
IUPAC Namebenzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
SMILESCC(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO7S2/c1-12(20)25-11-26-17(23)28-18(2,3)16(22)19-14(10-27)15(21)24-9-13-7-5-4-6-8-13/h4-8,14,27H,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyLZDOUQUJMNRIHS-AWEZNQCLSA-N
XLogP2.31
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.31
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'}

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Related Compounds

benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436314
benzyl acetate
CID 8785
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
CID 166778215
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate (CID 134483056) is benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate is CC(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate?
The InChIKey is LZDOUQUJMNRIHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO7S2/c1-12(20)25-11-26-17(23)28-18(2,3)16(22)19-14(10-27)15(21)24-9-13-7-5-4-6-8-13/h4-8,14,27H,9-11H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate?
benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 429.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 134483056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).