(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C19H23NO5 — CID 134141335

IUPAC(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C19H23NO5/c1-23-14-10-17(24-2)15(18(11-14)25-3)12-20-16(19(21)22)9-13-7-5-4-6-8-13/h4-8,10-11,16,20H,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyVYLGNGIZZGYYLQ-INIZCTEOSA-N
MW345.40 g/mol
LogP2.50
Rot. Bonds9

About (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 134141335) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID134141335
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C19H23NO5/c1-23-14-10-17(24-2)15(18(11-14)25-3)12-20-16(19(21)22)9-13-7-5-4-6-8-13/h4-8,10-11,16,20H,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyVYLGNGIZZGYYLQ-INIZCTEOSA-N
XLogP2.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(2,4-dimethoxybenzyl)amine
CID 88696
N-[(7-Hydroxy-4-Methyl-2-Oxo-2h-Chromen-8-Yl)methyl]-L-Leucine
CID 5391672
N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
CID 117942007
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 44266158
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4882752
(2,4-Dimethoxy-benzyl)-(4-methyl-benzyl)-amine
CID 23724255
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
(2,4-Dimethoxybenzyl)(2-methylcyclohexyl)amine
CID 2852810
2-[(4-Methoxyphenyl)methoxycarbonylamino]-2-phenylacetic acid
CID 3808153
(2S)-2-acetamido-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 44376564
(s)-3-Hydroxy-2-[(2,4,6-trimethoxybenzyl)amino]propanoic acid
CID 86298750

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 134141335) is (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(OC)c(CN[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is VYLGNGIZZGYYLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-14-10-17(24-2)15(18(11-14)25-3)12-20-16(19(21)22)9-13-7-5-4-6-8-13/h4-8,10-11,16,20H,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 134141335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).