(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C14H20N2O4S — CID 64712718

IUPAC(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)N(Cc1cccs1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9(2)15(8-11-4-3-5-21-11)14(20)16-7-10(17)6-12(16)13(18)19/h3-5,9-10,12,17H,6-8H2,1-2H3,(H,18,19)/t10-,12-/m0/s1
InChIKeyWXLOHJYWQKFYGK-JQWIXIFHSA-N
MW312.39 g/mol
LogP1.60
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64712718) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64712718
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)N(Cc1cccs1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9(2)15(8-11-4-3-5-21-11)14(20)16-7-10(17)6-12(16)13(18)19/h3-5,9-10,12,17H,6-8H2,1-2H3,(H,18,19)/t10-,12-/m0/s1
InChIKeyWXLOHJYWQKFYGK-JQWIXIFHSA-N
XLogP1.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712203
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406
4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390819
2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975012
2-[1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616433
1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 61455664
(2S,4R)-4-hydroxy-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63843566
2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835236
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
CID 115971332
(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713053
(2R,4R)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999392

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 64712718) is (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CC(C)N(Cc1cccs1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WXLOHJYWQKFYGK-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(2)15(8-11-4-3-5-21-11)14(20)16-7-10(17)6-12(16)13(18)19/h3-5,9-10,12,17H,6-8H2,1-2H3,(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).