2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid

C12H18N2O2S — CID 115240702

IUPAC2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
SMILESCCSc1ccc(CNCC(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-2-17-10-5-3-9(4-6-10)7-14-8-11(13)12(15)16/h3-6,11,14H,2,7-8,13H2,1H3,(H,15,16)
InChIKeySNJXJTNWMQTVNO-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.30
Rot. Bonds7

About 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid

2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid (PubChem CID 115240702) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
PubChem CID115240702
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
SMILESCCSc1ccc(CNCC(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-2-17-10-5-3-9(4-6-10)7-14-8-11(13)12(15)16/h3-6,11,14H,2,7-8,13H2,1H3,(H,15,16)
InChIKeySNJXJTNWMQTVNO-UHFFFAOYSA-N
XLogP1.30
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
2-[[(4-ethylsulfanylphenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252075
2-amino-3-(naphthalen-2-ylmethylamino)propanoic acid
CID 115240733
2-amino-3-[(6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 64584052
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 113384918

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid (CID 115240702) is 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid is CCSc1ccc(CNCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid?
The InChIKey is SNJXJTNWMQTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-17-10-5-3-9(4-6-10)7-14-8-11(13)12(15)16/h3-6,11,14H,2,7-8,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid?
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid has a molecular weight of 254.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115240702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).