4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C17H26N2O6S — CID 113235988

IUPAC4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(SCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCc1ccco1
InChIInChI=1S/C17H26N2O6S/c1-11(14(20)18-10-12-6-5-8-24-12)26-9-7-13(15(21)22)19-16(23)25-17(2,3)4/h5-6,8,11,13H,7,9-10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyYLKUAIHQSJSMNY-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.39
Rot. Bonds9

About 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 113235988) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID113235988
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(SCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCc1ccco1
InChIInChI=1S/C17H26N2O6S/c1-11(14(20)18-10-12-6-5-8-24-12)26-9-7-13(15(21)22)19-16(23)25-17(2,3)4/h5-6,8,11,13H,7,9-10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyYLKUAIHQSJSMNY-UHFFFAOYSA-N
XLogP2.39
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
tert-butyl N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]carbamate
CID 55560299
methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
CID 70452406
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
tert-butyl N-[3-[[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]amino]cyclobutyl]carbamate
CID 100662508
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
CID 15287861
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
3-[2-(furan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881140

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 113235988) is 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(SCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCc1ccco1.
What is the InChIKey of 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is YLKUAIHQSJSMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-11(14(20)18-10-12-6-5-8-24-12)26-9-7-13(15(21)22)19-16(23)25-17(2,3)4/h5-6,8,11,13H,7,9-10H2,1-4H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 386.47 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 113235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).