(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid

C12H16N2O3S — CID 61142275

IUPAC(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
SMILESN[C@@H](CSCCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-10(12(16)17)8-18-7-6-11(15)14-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyXVNCOYFRAMYJRO-JTQLQIEISA-N
MW268.34 g/mol
LogP1.16
Rot. Bonds7

About (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid

(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 61142275) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
PubChem CID61142275
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
SMILESN[C@@H](CSCCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-10(12(16)17)8-18-7-6-11(15)14-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyXVNCOYFRAMYJRO-JTQLQIEISA-N
XLogP1.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminopropylsulfanyl)-N-phenylpropanamide
CID 66220664
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 46937083
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid (CID 61142275) is (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid is N[C@@H](CSCCC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is XVNCOYFRAMYJRO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-10(12(16)17)8-18-7-6-11(15)14-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid?
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 61142275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).