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

C14H20N2O5S — CID 2009112

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O5S/c1-20-11-5-4-9(8-12(11)21-2)15-14(19)16-10(13(17)18)6-7-22-3/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyVQLDLIUHUJQBLW-JTQLQIEISA-N
MW328.39 g/mol
LogP2.03
Rot. Bonds8

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

(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2009112) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID2009112
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O5S/c1-20-11-5-4-9(8-12(11)21-2)15-14(19)16-10(13(17)18)6-7-22-3/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyVQLDLIUHUJQBLW-JTQLQIEISA-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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Related Compounds

(R)-2-[3-(3,5-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 1958042
(S)-2-[3-(3,5-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2005332
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2016178
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
(S)-2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682291
methyl N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-L-leucinate
CID 663509
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-L-valine
CID 663801
(S)-methyl 2-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ureido)-3-methylbutanoate
CID 664597
(S)-2-[3-(3-Methoxy-phenyl)-ureido]-3-methyl-butyric acid methyl ester
CID 943517
[(3,4-Dimethoxy-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44458989
2-(3,4-dimethoxy-N-[(2S)-2-methyl-3-sulfanylpropanoyl]anilino)acetic acid
CID 49799945
N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid
CID 54582178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 2009112) is (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VQLDLIUHUJQBLW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-20-11-5-4-9(8-12(11)21-2)15-14(19)16-10(13(17)18)6-7-22-3/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3,4-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-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2009112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).