3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid

C13H19NO3 — CID 81373766

IUPAC3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
SMILESCOc1cccc([C@H](C)NC(C)CC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(7-13(15)16)14-10(2)11-5-4-6-12(8-11)17-3/h4-6,8-10,14H,7H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeySMFKAFXAMJNZCJ-AXDSSHIGSA-N
MW237.30 g/mol
LogP2.21
Rot. Bonds6

About 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid (PubChem CID 81373766) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
PubChem CID81373766
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
SMILESCOc1cccc([C@H](C)NC(C)CC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(7-13(15)16)14-10(2)11-5-4-6-12(8-11)17-3/h4-6,8-10,14H,7H2,1-3H3,(H,15,16)/t9?,10-/m0/s1
InChIKeySMFKAFXAMJNZCJ-AXDSSHIGSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
N-butan-2-yl-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373552
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid?
The IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid (CID 81373766) is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid is COc1cccc([C@H](C)NC(C)CC(=O)O)c1.
What is the InChIKey of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid?
The InChIKey is SMFKAFXAMJNZCJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(7-13(15)16)14-10(2)11-5-4-6-12(8-11)17-3/h4-6,8-10,14H,7H2,1-3H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid?
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 81373766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).