4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid

C16H29N3O7S2 — CID 145216358

IUPAC4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC
InChIInChI=1S/C16H29N3O7S2/c1-3-13(20)17-7-9-28(25,26)10-8-18-16(24)12(11-27-4-2)19-14(21)5-6-15(22)23/h12H,3-11H2,1-2H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23)/t12-/m1/s1
InChIKeyYCMUJILYCHQIKI-GFCCVEGCSA-N
MW439.56 g/mol
LogP-0.85
Rot. Bonds15

About 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145216358) has the molecular formula C16H29N3O7S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID145216358
Molecular FormulaC16H29N3O7S2
Molecular Weight439.56 g/mol
Exact Mass439.14
IUPAC Name4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC
InChIInChI=1S/C16H29N3O7S2/c1-3-13(20)17-7-9-28(25,26)10-8-18-16(24)12(11-27-4-2)19-14(21)5-6-15(22)23/h12H,3-11H2,1-2H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23)/t12-/m1/s1
InChIKeyYCMUJILYCHQIKI-GFCCVEGCSA-N
XLogP-0.85
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)-4-(methylthio)butanamido)-4-oxobutanoic acid
CID 46882207
Pantocin B
CID 10637614
(3S)-3-amino-4-[[(2R)-1-methoxy-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44383280
N~2~-Acetyl-N-(2-sulfoethyl)-L-alpha-asparagine
CID 13631007
Asp-Met-Met
CID 145454513
Met-Asp-Met
CID 145456880
Asn-Met(O)
CID 91746315
Met-Met(O)
CID 91746317
(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 101033114
(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid
CID 22795533
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
CID 22795535
(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 22798687

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid (CID 145216358) is 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid is CCSC[C@@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC.
What is the InChIKey of 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YCMUJILYCHQIKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H29N3O7S2/c1-3-13(20)17-7-9-28(25,26)10-8-18-16(24)12(11-27-4-2)19-14(21)5-6-15(22)23/h12H,3-11H2,1-2H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23)/t12-/m1/s1.
What are the key properties of 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 439.56 g/mol, XLogP of -0.85, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145216358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).