(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid

C12H22N2O4 — CID 64597217

IUPAC(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCOCC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14-5-4-9(6-14)7-18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeySWQFTDXPMAFUJS-AXDSSHIGSA-N
MW258.32 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 64597217) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID64597217
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCOCC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14-5-4-9(6-14)7-18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeySWQFTDXPMAFUJS-AXDSSHIGSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]hexanoic acid
CID 64598838
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 104940992
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
(2S)-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pentanedioic acid
CID 63979418
(2S)-2-hydroxy-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 107840207
4-hydroxy-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 63977875
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
2-cyclopropyl-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 63980178
3-hydroxy-2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106588055
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 54990167
(2S)-5-amino-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 63979419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid (CID 64597217) is (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid is COCC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)C1.
What is the InChIKey of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is SWQFTDXPMAFUJS-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14-5-4-9(6-14)7-18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64597217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).