(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid

C13H19NO3 — CID 175818735

IUPAC(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
SMILESCCN(OC)[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-14(17-3)12(13(15)16)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyKYBUXOHCNZEBCL-LBPRGKRZSA-N
MW237.30 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid

(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 175818735) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID175818735
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
SMILESCCN(OC)[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-14(17-3)12(13(15)16)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyKYBUXOHCNZEBCL-LBPRGKRZSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate
CID 54098175
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
CID 175818830
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
CID 123886328
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid (CID 175818735) is (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid is CCN(OC)[C@@H](Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is KYBUXOHCNZEBCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-14(17-3)12(13(15)16)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 175818735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).