(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C11H21NO5S — CID 126762335

IUPAC(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCSC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-18-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1
InChIKeySJHAIZRGEDINLH-JAMMHHFISA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds6

About (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 126762335) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID126762335
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCSC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-18-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1
InChIKeySJHAIZRGEDINLH-JAMMHHFISA-N
XLogP1.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154730311
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154729026
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878

Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 126762335) is (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCSC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SJHAIZRGEDINLH-JAMMHHFISA-N. The full InChI is InChI=1S/C11H21NO5S/c1-5-18-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1.
What are the key properties of (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 126762335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).