(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid

C17H28N2O7S — CID 10158108

IUPAC(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)O)([C@@H](O)C(C)C)[C@H]1O
InChIInChI=1S/C17H28N2O7S/c1-5-6-10-13(22)17(19-14(10)23,12(21)8(2)3)16(26)27-7-11(15(24)25)18-9(4)20/h8,10-13,21-22H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,24,25)/t10-,11+,12+,13+,17-/m1/s1
InChIKeyLXRQTDXCZBQSNS-KEKQHROYSA-N
MW404.49 g/mol
LogP-0.50
Rot. Bonds9

About (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid (PubChem CID 10158108) has the molecular formula C17H28N2O7S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid
PubChem CID10158108
Molecular FormulaC17H28N2O7S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Name(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)O)([C@@H](O)C(C)C)[C@H]1O
InChIInChI=1S/C17H28N2O7S/c1-5-6-10-13(22)17(19-14(10)23,12(21)8(2)3)16(26)27-7-11(15(24)25)18-9(4)20/h8,10-13,21-22H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,24,25)/t10-,11+,12+,13+,17-/m1/s1
InChIKeyLXRQTDXCZBQSNS-KEKQHROYSA-N
XLogP-0.50
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
CID 59914176
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
CID 163037652
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate
CID 143425378
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid (CID 10158108) is (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid is CCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)O)([C@@H](O)C(C)C)[C@H]1O.
What is the InChIKey of (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The InChIKey is LXRQTDXCZBQSNS-KEKQHROYSA-N. The full InChI is InChI=1S/C17H28N2O7S/c1-5-6-10-13(22)17(19-14(10)23,12(21)8(2)3)16(26)27-7-11(15(24)25)18-9(4)20/h8,10-13,21-22H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,24,25)/t10-,11+,12+,13+,17-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid has a molecular weight of 404.49 g/mol, XLogP of -0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxo-4-propylpyrrolidine-2-carbonyl]sulfanylpropanoic acid is sourced from PubChem (CID 10158108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).