(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H26N2O6S — CID 168704256

IUPAC(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(=O)SC1CC(=O)N(C(CCCNC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C16H26N2O6S/c1-10(19)25-11-8-13(20)18(9-11)12(14(21)22)6-5-7-17-15(23)24-16(2,3)4/h11-12H,5-9H2,1-4H3,(H,17,23)(H,21,22)
InChIKeyVCWNACZMYABKHT-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.63
Rot. Bonds7

About (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 168704256) has the molecular formula C16H26N2O6S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID168704256
Molecular FormulaC16H26N2O6S
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(=O)SC1CC(=O)N(C(CCCNC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C16H26N2O6S/c1-10(19)25-11-8-13(20)18(9-11)12(14(21)22)6-5-7-17-15(23)24-16(2,3)4/h11-12H,5-9H2,1-4H3,(H,17,23)(H,21,22)
InChIKeyVCWNACZMYABKHT-UHFFFAOYSA-N
XLogP1.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168655452
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 167167125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 168704256) is (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(=O)SC1CC(=O)N(C(CCCNC(=O)OC(C)(C)C)C(=O)O)C1.
What is the InChIKey of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is VCWNACZMYABKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-10(19)25-11-8-13(20)18(9-11)12(14(21)22)6-5-7-17-15(23)24-16(2,3)4/h11-12H,5-9H2,1-4H3,(H,17,23)(H,21,22).
What are the key properties of (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 374.46 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 168704256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).