(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 71740087

IUPAC(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)CCCCS[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C10H17NO4S/c12-9(13)3-1-2-4-16-7-5-8(10(14)15)11-6-7/h7-8,11H,1-6H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyXMSNLNUJADQXKD-YUMQZZPRSA-N
MW247.32 g/mol
LogP0.79
Rot. Bonds7

About (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 71740087) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID71740087
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)CCCCS[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C10H17NO4S/c12-9(13)3-1-2-4-16-7-5-8(10(14)15)11-6-7/h7-8,11H,1-6H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyXMSNLNUJADQXKD-YUMQZZPRSA-N
XLogP0.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tidiacic arginine
CID 161685
2-Butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
2-Pentyl-1,3-thiazolidine-4-carboxylic acid
CID 432027
1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-
CID 12811393
Lysine thiazolidine carboxylate
CID 71587189
(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 53487025
(4R)-2-pentyl-1,3-thiazolidine-4-carboxylic acid
CID 44370453
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811392
L-Ornithine, compd. with N-acetyl-DL-methionine (1:1)
CID 3043029
1,3-Thiazolidine-2-carboxylic acid--arginine (1/1)
CID 67830299
(2S,4R)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 71740210
2-[(1,1-Dioxothiolan-3-yl)amino]pentanoic acid
CID 2772252

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid (CID 71740087) is (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid is O=C(O)CCCCS[C@@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XMSNLNUJADQXKD-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO4S/c12-9(13)3-1-2-4-16-7-5-8(10(14)15)11-6-7/h7-8,11H,1-6H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71740087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).