[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate

C16H24N4O6S — CID 25349519

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1cccnc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H24N4O6S/c1-11(14(22)19-15(23)20-16(2,3)4)26-13(21)7-9-18-27(24,25)12-6-5-8-17-10-12/h5-6,8,10-11,18H,7,9H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyRUYPCVVZTBAUIT-NSHDSACASA-N
MW400.46 g/mol
LogP0.31
Rot. Bonds7

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate (PubChem CID 25349519) has the molecular formula C16H24N4O6S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate
PubChem CID25349519
Molecular FormulaC16H24N4O6S
Molecular Weight400.46 g/mol
Exact Mass400.14
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1cccnc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H24N4O6S/c1-11(14(22)19-15(23)20-16(2,3)4)26-13(21)7-9-18-27(24,25)12-6-5-8-17-10-12/h5-6,8,10-11,18H,7,9H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyRUYPCVVZTBAUIT-NSHDSACASA-N
XLogP0.31
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(pyridin-3-ylsulfonylamino)propanamide
CID 119607953
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
4-methyl-4-[3-(pyridin-3-ylsulfonylamino)propanoylamino]pentanoic acid
CID 119357149
(2S)-2-[3-(pyridin-3-ylsulfonylamino)propanoylamino]propanoic acid
CID 119943288
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880063
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55421930
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880051
N-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 47027647
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46625746
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55418618

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate (CID 25349519) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate is C[C@H](OC(=O)CCNS(=O)(=O)c1cccnc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate?
The InChIKey is RUYPCVVZTBAUIT-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O6S/c1-11(14(22)19-15(23)20-16(2,3)4)26-13(21)7-9-18-27(24,25)12-6-5-8-17-10-12/h5-6,8,10-11,18H,7,9H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate has a molecular weight of 400.46 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(pyridin-3-ylsulfonylamino)propanoate is sourced from PubChem (CID 25349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).