(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C13H22N2O4S — CID 2721596

IUPAC(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCCCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C13H22N2O4S/c1-2-3-4-5-6-15-11(16)7-10(12(15)17)20-8-9(14)13(18)19/h9-10H,2-8,14H2,1H3,(H,18,19)/t9-,10+/m0/s1
InChIKeyVENBUKGMIBBKTQ-VHSXEESVSA-N
MW302.40 g/mol
LogP0.84
Rot. Bonds9

About (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 2721596) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID2721596
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCCCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C13H22N2O4S/c1-2-3-4-5-6-15-11(16)7-10(12(15)17)20-8-9(14)13(18)19/h9-10H,2-8,14H2,1H3,(H,18,19)/t9-,10+/m0/s1
InChIKeyVENBUKGMIBBKTQ-VHSXEESVSA-N
XLogP0.84
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
2-{3-[(2-Amino-3-methoxy-3-oxopropyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}acetic acid
CID 23647355
2-Amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid
CID 23647353
2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid
CID 56677051
S-(3-Methyl-2,5-dioxo-3-pyrrolidinyl)cysteine
CID 375571
S-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine
CID 58071243
2-Amino-3-(3-methyl-1-nonyl-2,5-dioxo-pyrrolidin-3-ylthio)propanoic acid
CID 512839
2-Amino-3-[(3-methyl-1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512840
2-Amino-3-[(1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512841
(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
CID 137348529
(2R)-2-amino-3-(1-ethyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
CID 90983919
N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
CID 46224583

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 2721596) is (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CCCCCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is VENBUKGMIBBKTQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-3-4-5-6-15-11(16)7-10(12(15)17)20-8-9(14)13(18)19/h9-10H,2-8,14H2,1H3,(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2721596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).