tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C13H22Cl3NO5S — CID 10454255

IUPACtert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CSCCCO)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl3NO5S/c1-12(2,3)22-10(19)9(7-23-6-4-5-18)17-11(20)21-8-13(14,15)16/h9,18H,4-8H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyCRCWZZFTMZPVGO-VIFPVBQESA-N
MW410.75 g/mol
LogP2.91
Rot. Bonds8

About tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 10454255) has the molecular formula C13H22Cl3NO5S and a molecular weight of 410.75 g/mol. Its IUPAC name is tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID10454255
Molecular FormulaC13H22Cl3NO5S
Molecular Weight410.75 g/mol
Exact Mass409.03
IUPAC Nametert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CSCCCO)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl3NO5S/c1-12(2,3)22-10(19)9(7-23-6-4-5-18)17-11(20)21-8-13(14,15)16/h9,18H,4-8H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyCRCWZZFTMZPVGO-VIFPVBQESA-N
XLogP2.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.75
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 10484919
[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate
CID 10463505
tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate
CID 141281545
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 51355464
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
3-[3-(dimethylamino)propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 114525475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 10454255) is tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](CSCCCO)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is CRCWZZFTMZPVGO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22Cl3NO5S/c1-12(2,3)22-10(19)9(7-23-6-4-5-18)17-11(20)21-8-13(14,15)16/h9,18H,4-8H2,1-3H3,(H,17,20)/t9-/m0/s1.
What are the key properties of tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 410.75 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 10454255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).