methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate

C18H18ClNO4S — CID 156884492

IUPACmethyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-23-17(21)16(11-13-6-3-2-4-7-13)25-20-18(22)24-12-14-8-5-9-15(19)10-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyYKMZBHDGDGBGPA-INIZCTEOSA-N
MW379.87 g/mol
LogP4.00
Rot. Bonds7

About methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate

methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate (PubChem CID 156884492) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate
PubChem CID156884492
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)SNC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-23-17(21)16(11-13-6-3-2-4-7-13)25-20-18(22)24-12-14-8-5-9-15(19)10-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyYKMZBHDGDGBGPA-INIZCTEOSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid
CID 156884507
3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane
CID 156884506
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate (CID 156884492) is methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)SNC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate?
The InChIKey is YKMZBHDGDGBGPA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-23-17(21)16(11-13-6-3-2-4-7-13)25-20-18(22)24-12-14-8-5-9-15(19)10-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate?
methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate has a molecular weight of 379.87 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 156884492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).