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

C16H22N2O4 — CID 120782370

IUPAC(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOCC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-22-11-13-7-8-18(10-13)16(21)17-14(15(19)20)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20)/t13?,14-/m0/s1
InChIKeyNTEPLYHRQGESGF-KZUDCZAMSA-N
MW306.36 g/mol
LogP1.36
Rot. Bonds6

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

(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 120782370) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID120782370
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOCC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-22-11-13-7-8-18(10-13)16(21)17-14(15(19)20)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20)/t13?,14-/m0/s1
InChIKeyNTEPLYHRQGESGF-KZUDCZAMSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]hexanoic acid
CID 64598838
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pentanedioic acid
CID 63979418
4-hydroxy-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 63977875
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
3-hydroxy-2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106588055
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64597217
(2S)-5-amino-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 63979419
N-benzhydryl-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505520
2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 106587981
2-(aminomethyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 63972715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid (CID 120782370) is (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid is COCC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is NTEPLYHRQGESGF-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-11-13-7-8-18(10-13)16(21)17-14(15(19)20)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.36, 6 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-phenylpropanoic acid is sourced from PubChem (CID 120782370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).