methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate

C14H26N2O5S — CID 57363973

IUPACmethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-9(15-13(19)21-14(2,3)4)11(17)16-10(7-8-22-6)12(18)20-5/h9-10H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyBSVJKKWEODMSOB-UWVGGRQHSA-N
MW334.44 g/mol
LogP1.31
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57363973) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57363973
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-9(15-13(19)21-14(2,3)4)11(17)16-10(7-8-22-6)12(18)20-5/h9-10H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1
InChIKeyBSVJKKWEODMSOB-UWVGGRQHSA-N
XLogP1.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate (CID 57363973) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BSVJKKWEODMSOB-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-9(15-13(19)21-14(2,3)4)11(17)16-10(7-8-22-6)12(18)20-5/h9-10H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 334.44 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57363973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).