tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate

C9H18N2O3S — CID 91125306

IUPACtert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
SMILESCC(C)(C)OC(=O)C(N)CCC(=O)NS
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)14-8(13)6(10)4-5-7(12)11-15/h6,15H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyBJIZLZBHUYYVGC-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.40
Rot. Bonds4

About tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate

tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate (PubChem CID 91125306) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
PubChem CID91125306
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Nametert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
SMILESCC(C)(C)OC(=O)C(N)CCC(=O)NS
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)14-8(13)6(10)4-5-7(12)11-15/h6,15H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyBJIZLZBHUYYVGC-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate?
The IUPAC name of tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate (CID 91125306) is tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate.
What is the SMILES notation for tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate?
The canonical SMILES for tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate is CC(C)(C)OC(=O)C(N)CCC(=O)NS.
What is the InChIKey of tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate?
The InChIKey is BJIZLZBHUYYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-9(2,3)14-8(13)6(10)4-5-7(12)11-15/h6,15H,4-5,10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate?
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate has a molecular weight of 234.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate is sourced from PubChem (CID 91125306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).