(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

C10H18N2O3S — CID 168658757

IUPAC(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@H](C(=O)O)N1CC(CN)CC1=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,16)8(9(14)15)12-5-6(4-11)3-7(12)13/h6,8,16H,3-5,11H2,1-2H3,(H,14,15)/t6?,8-/m0/s1
InChIKeyYZBYNSHGNZXHJZ-XDKWHASVSA-N
MW246.33 g/mol
LogP-0.04
Rot. Bonds4

About (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 168658757) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
PubChem CID168658757
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@H](C(=O)O)N1CC(CN)CC1=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,16)8(9(14)15)12-5-6(4-11)3-7(12)13/h6,8,16H,3-5,11H2,1-2H3,(H,14,15)/t6?,8-/m0/s1
InChIKeyYZBYNSHGNZXHJZ-XDKWHASVSA-N
XLogP-0.04
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168658755
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
CID 168686833
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772
4-(aminomethyl)-1-propan-2-ylpyrrolidin-2-one
CID 44827665
tert-butyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanoate
CID 168658834
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168658950
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750
1-(3,3-dimethylbutan-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 104830094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid (CID 168658757) is (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@H](C(=O)O)N1CC(CN)CC1=O.
What is the InChIKey of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is YZBYNSHGNZXHJZ-XDKWHASVSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-10(2,16)8(9(14)15)12-5-6(4-11)3-7(12)13/h6,8,16H,3-5,11H2,1-2H3,(H,14,15)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 246.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 168658757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).