(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C14H20N2O3S — CID 61141383

IUPAC(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)7-16(2)13(17)9-20-8-12(15)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyAPLCBEXPLBJPOL-LBPRGKRZSA-N
MW296.39 g/mol
LogP1.10
Rot. Bonds7

About (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 61141383) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID61141383
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)7-16(2)13(17)9-20-8-12(15)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyAPLCBEXPLBJPOL-LBPRGKRZSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031307
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 115241256
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 50874829
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
CID 36521631
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 61141383) is (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1ccc(CN(C)C(=O)CSC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is APLCBEXPLBJPOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)7-16(2)13(17)9-20-8-12(15)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 61141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).