3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid

C14H26N2O5S — CID 84557365

IUPAC3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CSCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-9(2)11(12(18)19)16-10(17)8-22-7-6-15-13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHCYMWUNZFJSVIV-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.47
Rot. Bonds8

About 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid

3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 84557365) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
PubChem CID84557365
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CSCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-9(2)11(12(18)19)16-10(17)8-22-7-6-15-13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHCYMWUNZFJSVIV-UHFFFAOYSA-N
XLogP1.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558363
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
CID 22855171
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid (CID 84557365) is 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid is CC(C)C(NC(=O)CSCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is HCYMWUNZFJSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-9(2)11(12(18)19)16-10(17)8-22-7-6-15-13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 334.44 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 84557365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).