2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid

C19H30N2O4S — CID 70563195

IUPAC2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid
SMILESCCc1cc(C)cc(CC)c1N[C@@H](C)C(=O)OCCSCC(N)C(=O)O
InChIInChI=1S/C19H30N2O4S/c1-5-14-9-12(3)10-15(6-2)17(14)21-13(4)19(24)25-7-8-26-11-16(20)18(22)23/h9-10,13,16,21H,5-8,11,20H2,1-4H3,(H,22,23)/t13-,16?/m0/s1
InChIKeyNIVUCIDXPKOCGN-KNVGNIICSA-N
MW382.53 g/mol
LogP2.61
Rot. Bonds11

About 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid

2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid (PubChem CID 70563195) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid
PubChem CID70563195
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid
SMILESCCc1cc(C)cc(CC)c1N[C@@H](C)C(=O)OCCSCC(N)C(=O)O
InChIInChI=1S/C19H30N2O4S/c1-5-14-9-12(3)10-15(6-2)17(14)21-13(4)19(24)25-7-8-26-11-16(20)18(22)23/h9-10,13,16,21H,5-8,11,20H2,1-4H3,(H,22,23)/t13-,16?/m0/s1
InChIKeyNIVUCIDXPKOCGN-KNVGNIICSA-N
XLogP2.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Alachlormercapturate
CID 131866382
Acetochlor mercapturate
CID 90475128
Mesityl-alanine
CID 22814488
butyl (2S)-2-(2,6-diethylanilino)propanoate
CID 53789081
2-cyanoethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate
CID 53789621
(2S)-Mesityl alanine ethyl ester
CID 54299104
Methyl 2-[(2,4,6-trimethylphenyl)amino]propanoate
CID 5174877
methyl (2R)-2-(2,4,6-trimethylanilino)propanoate
CID 6940438
Ethyl 2-[2-(ethoxycarbonylmethylsulfanylmethyl)phenylamino]propionate
CID 129875115
(r)-Ethyl 2-[2-(ethoxycarbonylmethylsulfanylmethyl)phenylamino]propionate
CID 129875314
(2R)-2-Amino-3-(2-(ethoxymethyl-(2-ethyl-6-methylphenyl)amino)-2-oxoethyl)sulfanylpropanoic acid
CID 190471
2aAminoa3a({[(2aethyla6amethylphenyl)(1a methoxypropana2a yl)carbamoyl]methyl}sulfanyl)propanoic acid
CID 171041981

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid (CID 70563195) is 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid is CCc1cc(C)cc(CC)c1N[C@@H](C)C(=O)OCCSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid?
The InChIKey is NIVUCIDXPKOCGN-KNVGNIICSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-5-14-9-12(3)10-15(6-2)17(14)21-13(4)19(24)25-7-8-26-11-16(20)18(22)23/h9-10,13,16,21H,5-8,11,20H2,1-4H3,(H,22,23)/t13-,16?/m0/s1.
What are the key properties of 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid?
2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid has a molecular weight of 382.53 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(2S)-2-(2,6-diethyl-4-methylanilino)propanoyl]oxyethylsulfanyl]propanoic acid is sourced from PubChem (CID 70563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).