(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H20N2O5S — CID 2005332

IUPAC(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](CCSC)C(=O)O)cc(OC)c1
InChIInChI=1S/C14H20N2O5S/c1-20-10-6-9(7-11(8-10)21-2)15-14(19)16-12(13(17)18)4-5-22-3/h6-8,12H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyALQBRGQXMRKYSB-LBPRGKRZSA-N
MW328.39 g/mol
LogP2.03
Rot. Bonds8

About (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2005332) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID2005332
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](CCSC)C(=O)O)cc(OC)c1
InChIInChI=1S/C14H20N2O5S/c1-20-10-6-9(7-11(8-10)21-2)15-14(19)16-12(13(17)18)4-5-22-3/h6-8,12H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyALQBRGQXMRKYSB-LBPRGKRZSA-N
XLogP2.03
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 2005332) is (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1cc(NC(=O)N[C@@H](CCSC)C(=O)O)cc(OC)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ALQBRGQXMRKYSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-20-10-6-9(7-11(8-10)21-2)15-14(19)16-12(13(17)18)4-5-22-3/h6-8,12H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2005332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).