methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate

C19H22N2O3 — CID 45379970

IUPACmethyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Nc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14(20-16-11-7-4-8-12-16)18(22)21-17(19(23)24-2)13-15-9-5-3-6-10-15/h3-12,14,17,20H,13H2,1-2H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyBUJAICXBDGGKEK-JRZJBTRGSA-N
MW326.40 g/mol
LogP2.39
Rot. Bonds7

About methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate

methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate (PubChem CID 45379970) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
PubChem CID45379970
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Nc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14(20-16-11-7-4-8-12-16)18(22)21-17(19(23)24-2)13-15-9-5-3-6-10-15/h3-12,14,17,20H,13H2,1-2H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyBUJAICXBDGGKEK-JRZJBTRGSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
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-[[(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
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate (CID 45379970) is methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Nc1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate?
The InChIKey is BUJAICXBDGGKEK-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14(20-16-11-7-4-8-12-16)18(22)21-17(19(23)24-2)13-15-9-5-3-6-10-15/h3-12,14,17,20H,13H2,1-2H3,(H,21,22)/t14?,17-/m0/s1.
What are the key properties of methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate?
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate has a molecular weight of 326.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 45379970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).