tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C22H34N2O5S — CID 166441382

IUPACtert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5S/c1-15(19(26)28-21(2,3)4)23-18(25)17(24-20(27)29-22(5,6)7)14-30-13-16-11-9-8-10-12-16/h8-12,15,17H,13-14H2,1-7H3,(H,23,25)(H,24,27)/t15-,17-/m0/s1
InChIKeyYVMKTNMEKYBZCS-RDJZCZTQSA-N
MW438.59 g/mol
LogP3.66
Rot. Bonds8

About tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 166441382) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID166441382
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Nametert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5S/c1-15(19(26)28-21(2,3)4)23-18(25)17(24-20(27)29-22(5,6)7)14-30-13-16-11-9-8-10-12-16/h8-12,15,17H,13-14H2,1-7H3,(H,23,25)(H,24,27)/t15-,17-/m0/s1
InChIKeyYVMKTNMEKYBZCS-RDJZCZTQSA-N
XLogP3.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 294895
N-alpha-t-Butyloxycarbonyl-S-(4-methyl-benzyl)-L-cysteine
CID 7010551
Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
CID 70682639
Boc-Pro-Phe-Met-Gly-OMe
CID 155552664
N-tert-Butoxycarbonyl-S-benzyl-L-cysteine
CID 2724757
S-benzyl-L-cysteinylglycine
CID 7019042
[(R)-2-(2-Acetylsulfanylmethyl-3-phenyl-propionylamino)-4-methylsulfanyl-butyrylamino]-acetic acid ethyl ester
CID 44461319
H-Cys(bzl)-gly-OH
CID 7019043
((S)-2-Benzylsulfanyl-1-{(S)-1-[(S)-1-((S)-1-carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-ethyl)-carbamic acid ethyl ester
CID 44316952
N-acetyl-S-benzyl-L-cysteine anion
CID 6950963
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-benzylsulfonyl-5-methylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44387222

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 166441382) is tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is YVMKTNMEKYBZCS-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-15(19(26)28-21(2,3)4)23-18(25)17(24-20(27)29-22(5,6)7)14-30-13-16-11-9-8-10-12-16/h8-12,15,17H,13-14H2,1-7H3,(H,23,25)(H,24,27)/t15-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 438.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 166441382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).