(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride

C11H19ClN2O4S — CID 87856019

IUPAC(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(CS)C(=O)N1CCC[C@@]1(C(=O)O)C(=O)CN.Cl
InChIInChI=1S/C11H18N2O4S.ClH/c1-7(6-18)9(15)13-4-2-3-11(13,10(16)17)8(14)5-12;/h7,18H,2-6,12H2,1H3,(H,16,17);1H/t7?,11-;/m0./s1
InChIKeyBNGXIWJJKCPQMD-LFMNOWIXSA-N
MW310.80 g/mol
LogP-0.05
Rot. Bonds5

About (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 87856019) has the molecular formula C11H19ClN2O4S and a molecular weight of 310.80 g/mol. Its IUPAC name is (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID87856019
Molecular FormulaC11H19ClN2O4S
Molecular Weight310.80 g/mol
Exact Mass310.08
IUPAC Name(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(CS)C(=O)N1CCC[C@@]1(C(=O)O)C(=O)CN.Cl
InChIInChI=1S/C11H18N2O4S.ClH/c1-7(6-18)9(15)13-4-2-3-11(13,10(16)17)8(14)5-12;/h7,18H,2-6,12H2,1H3,(H,16,17);1H/t7?,11-;/m0./s1
InChIKeyBNGXIWJJKCPQMD-LFMNOWIXSA-N
XLogP-0.05
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoacetyl)-1-hydroxypyrrolidine-2-carboxylic acid
CID 19609664
3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 87856238
2-(2-amino-3-carboxypropanoyl)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 67312423
(2R)-1-methyl-2-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 87905712
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70314994
1-[2-(aminomethyl)-4-methylpentanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976004
1-(2,2-difluoroacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977115
1-methylpyrrolidine-2,2-dicarboxylic acid
CID 83669888
(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one
CID 130736395
1-(2-aminopropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597343
(2S)-1-acetyl-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 166000459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride (CID 87856019) is (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride is CC(CS)C(=O)N1CCC[C@@]1(C(=O)O)C(=O)CN.Cl.
What is the InChIKey of (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is BNGXIWJJKCPQMD-LFMNOWIXSA-N. The full InChI is InChI=1S/C11H18N2O4S.ClH/c1-7(6-18)9(15)13-4-2-3-11(13,10(16)17)8(14)5-12;/h7,18H,2-6,12H2,1H3,(H,16,17);1H/t7?,11-;/m0./s1.
What are the key properties of (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 310.80 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 87856019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).