methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate

C19H28N2O3 — CID 163607860

IUPACmethyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](C)C1CCCN1
InChIInChI=1S/C19H28N2O3/c1-13(16-10-7-11-20-16)14(2)18(22)21-17(19(23)24-3)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17,20H,7,10-12H2,1-3H3,(H,21,22)/t13-,14-,16?,17+/m1/s1
InChIKeyHDIFEHFHIXTKOI-CTWCDFKLSA-N
MW332.44 g/mol
LogP1.91
Rot. Bonds7

About methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 163607860) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
PubChem CID163607860
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](C)C1CCCN1
InChIInChI=1S/C19H28N2O3/c1-13(16-10-7-11-20-16)14(2)18(22)21-17(19(23)24-3)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17,20H,7,10-12H2,1-3H3,(H,21,22)/t13-,14-,16?,17+/m1/s1
InChIKeyHDIFEHFHIXTKOI-CTWCDFKLSA-N
XLogP1.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl 3-phenyl-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 3704822
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate (CID 163607860) is methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](C)C1CCCN1.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is HDIFEHFHIXTKOI-CTWCDFKLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(16-10-7-11-20-16)14(2)18(22)21-17(19(23)24-3)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17,20H,7,10-12H2,1-3H3,(H,21,22)/t13-,14-,16?,17+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 332.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-2-methyl-3-pyrrolidin-2-ylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 163607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).