(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid

C12H22N2O4 — CID 112737475

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H]1CCCN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-7-9(11(16)17)14-10(15)8-5-4-6-13-8/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyJWSIQQYRZYZYIK-BDAKNGLRSA-N
MW258.32 g/mol
LogP0.12
Rot. Bonds5

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 112737475) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID112737475
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H]1CCCN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-7-9(11(16)17)14-10(15)8-5-4-6-13-8/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyJWSIQQYRZYZYIK-BDAKNGLRSA-N
XLogP0.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043
2-[[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913581
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
3-hydroxy-2-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913543
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
2-[[(2S)-piperidine-2-carbonyl]amino]pentanoic acid
CID 103869509
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid (CID 112737475) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)(C)OC[C@H](NC(=O)[C@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is JWSIQQYRZYZYIK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-7-9(11(16)17)14-10(15)8-5-4-6-13-8/h8-9,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 112737475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).