2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C17H30N2O4S — CID 512839

IUPAC2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C17H30N2O4S/c1-3-4-5-6-7-8-9-10-19-14(20)11-17(2,16(19)23)24-12-13(18)15(21)22/h13H,3-12,18H2,1-2H3,(H,21,22)
InChIKeyHTGHPRKOXYTMNC-UHFFFAOYSA-N
MW358.50 g/mol
LogP2.40
Rot. Bonds12

About 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 512839) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID512839
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Name2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C17H30N2O4S/c1-3-4-5-6-7-8-9-10-19-14(20)11-17(2,16(19)23)24-12-13(18)15(21)22/h13H,3-12,18H2,1-2H3,(H,21,22)
InChIKeyHTGHPRKOXYTMNC-UHFFFAOYSA-N
XLogP2.40
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.40
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

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-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
N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
CID 46224583
Deltibant linker
CID 134823892
2-Amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 20732634
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-oxopyrrolidine-1-carboxylic acid
CID 22800645
(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
CID 22871876
2-Acetamido-3-[3-(2-acetamido-2-carboxyethyl)sulfanyl-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 23498387
(2R)-1-[2-(acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 512839) is 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCCCCCCCCN1C(=O)CC(C)(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is HTGHPRKOXYTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-3-4-5-6-7-8-9-10-19-14(20)11-17(2,16(19)23)24-12-13(18)15(21)22/h13H,3-12,18H2,1-2H3,(H,21,22).
What are the key properties of 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 358.50 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methyl-1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 512839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).