methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate

C19H22N2O3 — CID 27228197

IUPACmethyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-21(2)16-11-9-15(10-12-16)18(22)20-17(19(23)24-3)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyNABDAYFMKDYREU-KRWDZBQOSA-N
MW326.40 g/mol
LogP2.27
Rot. Bonds6

About methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate (PubChem CID 27228197) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
PubChem CID27228197
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-21(2)16-11-9-15(10-12-16)18(22)20-17(19(23)24-3)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyNABDAYFMKDYREU-KRWDZBQOSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[methyl(propyl)amino]benzamide
CID 95286959
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate (CID 27228197) is methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is NABDAYFMKDYREU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(2)16-11-9-15(10-12-16)18(22)20-17(19(23)24-3)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 326.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 27228197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).