3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C21H24N2O5S — CID 113235909

IUPAC3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cccc(C)c1NC(=O)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-14-7-6-8-15(2)19(14)23-18(24)13-29-12-17(20(25)26)22-21(27)28-11-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyGOGHWZPNCCSJBJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.35
Rot. Bonds9

About 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 113235909) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID113235909
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cccc(C)c1NC(=O)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-14-7-6-8-15(2)19(14)23-18(24)13-29-12-17(20(25)26)22-21(27)28-11-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyGOGHWZPNCCSJBJ-UHFFFAOYSA-N
XLogP3.35
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 113235909) is 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1cccc(C)c1NC(=O)CSCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GOGHWZPNCCSJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-7-6-8-15(2)19(14)23-18(24)13-29-12-17(20(25)26)22-21(27)28-11-16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 113235909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).