(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid

C12H21NO2S — CID 129495494

IUPAC(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C1CCSCC1)C1CC1
InChIInChI=1S/C12H21NO2S/c1-2-11(12(14)15)13(9-3-4-9)10-5-7-16-8-6-10/h9-11H,2-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyBIBXGMWCERCZKI-LLVKDONJSA-N
MW243.37 g/mol
LogP2.21
Rot. Bonds5

About (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid

(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid (PubChem CID 129495494) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid
PubChem CID129495494
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C1CCSCC1)C1CC1
InChIInChI=1S/C12H21NO2S/c1-2-11(12(14)15)13(9-3-4-9)10-5-7-16-8-6-10/h9-11H,2-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyBIBXGMWCERCZKI-LLVKDONJSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,N-Trimethylmethionine
CID 49866512
2-(Bis-carboxymethyl-amino)-4-methylsulfanyl-butyric acid
CID 23422377
(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid
CID 175186056
(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid
CID 54547612
2,2,4-Trimethyl-thiomorpholine-3-carboxylic acid
CID 59736112
2-(Diethylamino)-4-methylsulfanylbutanoic acid
CID 60810851
4-Butylthiomorpholine-3-carboxylic acid
CID 68403444
(3S)-4-tert-butyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 69886883
(3S)-2,2,4-trimethylthiomorpholine-3-carboxylic acid
CID 69887084
1-Thiomorpholin-4-ylcyclopropane-1-carboxylic acid
CID 86692791
(2S)-2-[bis(carboxymethyl)amino]-4-methylsulfanylbutanoic acid
CID 90997385
4,6,6-Trimethylthiomorpholine-3-carboxylic acid
CID 118119873

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid?
The IUPAC name of (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid (CID 129495494) is (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid is CC[C@H](C(=O)O)N(C1CCSCC1)C1CC1.
What is the InChIKey of (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid?
The InChIKey is BIBXGMWCERCZKI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-11(12(14)15)13(9-3-4-9)10-5-7-16-8-6-10/h9-11H,2-8H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid?
(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid has a molecular weight of 243.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid is sourced from PubChem (CID 129495494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).