(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

C20H34N2O7S — CID 66648136

IUPAC(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1
InChIKeyKJZXYHPZWRDLAR-JIJBYVMQSA-N
MW446.57 g/mol
LogP1.76
Rot. Bonds10

About (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (PubChem CID 66648136) has the molecular formula C20H34N2O7S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
PubChem CID66648136
Molecular FormulaC20H34N2O7S
Molecular Weight446.57 g/mol
Exact Mass446.21
IUPAC Name(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1
InChIKeyKJZXYHPZWRDLAR-JIJBYVMQSA-N
XLogP1.76
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (CID 66648136) is (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The canonical SMILES for (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is CC(=O)N[C@@H](CC(C)C)C(=O)O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.
What is the InChIKey of (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The InChIKey is KJZXYHPZWRDLAR-JIJBYVMQSA-N. The full InChI is InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1.
What are the key properties of (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine has a molecular weight of 446.57 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 66648136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).