methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate

C16H30N2O5S — CID 171484432

IUPACmethyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-15(2,3)11(18-14(21)23-16(4,5)6)12(19)17-10(9-24-8)13(20)22-7/h10-11H,9H2,1-8H3,(H,17,19)(H,18,21)/t10-,11+/m0/s1
InChIKeyVAPNFTPGYHEJIA-WDEREUQCSA-N
MW362.49 g/mol
LogP1.95
Rot. Bonds6

About methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate

methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate (PubChem CID 171484432) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate
PubChem CID171484432
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Namemethyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-15(2,3)11(18-14(21)23-16(4,5)6)12(19)17-10(9-24-8)13(20)22-7/h10-11H,9H2,1-8H3,(H,17,19)(H,18,21)/t10-,11+/m0/s1
InChIKeyVAPNFTPGYHEJIA-WDEREUQCSA-N
XLogP1.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
CID 175899168
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
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 (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 2-[[2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-hydroxypropanoate
CID 100992827

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate (CID 171484432) is methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is VAPNFTPGYHEJIA-WDEREUQCSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-15(2,3)11(18-14(21)23-16(4,5)6)12(19)17-10(9-24-8)13(20)22-7/h10-11H,9H2,1-8H3,(H,17,19)(H,18,21)/t10-,11+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate?
methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 362.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 171484432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).