(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid

C13H19NO2S — CID 15453666

IUPAC(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
SMILESCCCc1ccc(CSC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-3-10-4-6-11(7-5-10)8-17-9-12(14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyHTWCQUWIXQNHSA-LBPRGKRZSA-N
MW253.37 g/mol
LogP2.28
Rot. Bonds7

About (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid (PubChem CID 15453666) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
PubChem CID15453666
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
SMILESCCCc1ccc(CSC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-3-10-4-6-11(7-5-10)8-17-9-12(14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyHTWCQUWIXQNHSA-LBPRGKRZSA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
2-amino-3-(1,2-oxazol-4-ylmethylsulfanyl)propanoic acid
CID 60869400
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
2-(4-propylphenyl)propanoic acid
CID 14880971
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
2-amino-3-hydroxy-1-(4-propylphenyl)propan-1-one
CID 116920613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid (CID 15453666) is (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid is CCCc1ccc(CSC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is HTWCQUWIXQNHSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-10-4-6-11(7-5-10)8-17-9-12(14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 15453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).