tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H30ClNO4S — CID 51355464

IUPACtert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCSCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30ClNO4S/c1-15(2,3)21-13(19)12(8-11-23-10-7-9-17)18-14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,20)/t12-/m1/s1
InChIKeyCMIQRLVKAJLADK-GFCCVEGCSA-N
MW367.94 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 51355464) has the molecular formula C16H30ClNO4S and a molecular weight of 367.94 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID51355464
Molecular FormulaC16H30ClNO4S
Molecular Weight367.94 g/mol
Exact Mass367.16
IUPAC Nametert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCSCCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30ClNO4S/c1-15(2,3)21-13(19)12(8-11-23-10-7-9-17)18-14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,20)/t12-/m1/s1
InChIKeyCMIQRLVKAJLADK-GFCCVEGCSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
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 (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S,5S)-5-chloro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 73294082
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 51355464) is tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CCSCCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CMIQRLVKAJLADK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H30ClNO4S/c1-15(2,3)21-13(19)12(8-11-23-10-7-9-17)18-14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,18,20)/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 367.94 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 51355464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).