(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C17H27NO3S — CID 176775023

IUPAC(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CCOCc1csc(C[C@H](C(=O)O)[C@H]2CCNC2)c1
InChIInChI=1S/C17H27NO3S/c1-12(2)4-6-21-10-13-7-15(22-11-13)8-16(17(19)20)14-3-5-18-9-14/h7,11-12,14,16,18H,3-6,8-10H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyHQLIRPBASPSFFO-HOCLYGCPSA-N
MW325.47 g/mol
LogP3.16
Rot. Bonds9

About (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775023) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775023
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CCOCc1csc(C[C@H](C(=O)O)[C@H]2CCNC2)c1
InChIInChI=1S/C17H27NO3S/c1-12(2)4-6-21-10-13-7-15(22-11-13)8-16(17(19)20)14-3-5-18-9-14/h7,11-12,14,16,18H,3-6,8-10H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyHQLIRPBASPSFFO-HOCLYGCPSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775246
(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775041
(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775009
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
3-[1-methyl-6-(2-methylpropyl)benzimidazol-2-yl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775231
(2S)-2-[(3R)-pyrrolidin-3-yl]butanoic acid
CID 96735707
2-[(3S)-pyrrolidin-3-yl]butanoic acid
CID 166105507
2-cyclopentyl-4-(3-methylbutoxy)butanoic acid
CID 112569302

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176775023) is (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is CC(C)CCOCc1csc(C[C@H](C(=O)O)[C@H]2CCNC2)c1.
What is the InChIKey of (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is HQLIRPBASPSFFO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(2)4-6-21-10-13-7-15(22-11-13)8-16(17(19)20)14-3-5-18-9-14/h7,11-12,14,16,18H,3-6,8-10H2,1-2H3,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 325.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).