(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid

C14H21NO3 — CID 138647481

IUPAC(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCCOc1ccc(C[C@H](NC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-13(14(16)17)15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyAWVKKFLYQPLZJU-ZDUSSCGKSA-N
MW251.33 g/mol
LogP2.08
Rot. Bonds7

About (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid

(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 138647481) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID138647481
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCCOc1ccc(C[C@H](NC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-13(14(16)17)15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyAWVKKFLYQPLZJU-ZDUSSCGKSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
CID 82351403
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid (CID 138647481) is (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid is CCOc1ccc(C[C@H](NC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is AWVKKFLYQPLZJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-12-7-5-11(6-8-12)9-13(14(16)17)15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid?
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 138647481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).