benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate

C16H22N2O5S — CID 114274822

IUPACbenzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c17-14(9-15(19)23-10-12-5-2-1-3-6-12)16(20)18-13-7-4-8-24(21,22)11-13/h1-3,5-6,13-14H,4,7-11,17H2,(H,18,20)/t13?,14-/m0/s1
InChIKeyYQYIUHDBRFBIEL-KZUDCZAMSA-N
MW354.43 g/mol
LogP0.14
Rot. Bonds6

About benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate

benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate (PubChem CID 114274822) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
PubChem CID114274822
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namebenzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c17-14(9-15(19)23-10-12-5-2-1-3-6-12)16(20)18-13-7-4-8-24(21,22)11-13/h1-3,5-6,13-14H,4,7-11,17H2,(H,18,20)/t13?,14-/m0/s1
InChIKeyYQYIUHDBRFBIEL-KZUDCZAMSA-N
XLogP0.14
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
CID 104984424
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291
N-(1,1-dioxothian-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 63921976
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide
CID 127854422

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate (CID 114274822) is benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate is N[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate?
The InChIKey is YQYIUHDBRFBIEL-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22N2O5S/c17-14(9-15(19)23-10-12-5-2-1-3-6-12)16(20)18-13-7-4-8-24(21,22)11-13/h1-3,5-6,13-14H,4,7-11,17H2,(H,18,20)/t13?,14-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate has a molecular weight of 354.43 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 114274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).