methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid

C20H32N2O5S — CID 142185141

IUPACmethoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid
SMILESCC(C)C(S)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)O.COCc1ccccc1
InChIInChI=1S/C12H22N2O4S.C8H10O/c1-6(2)8(19)9(15)14-12(4,5)11(18)13-7(3)10(16)17;1-9-7-8-5-3-2-4-6-8/h6-8,19H,1-5H3,(H,13,18)(H,14,15)(H,16,17);2-6H,7H2,1H3/t7-,8?;/m0./s1
InChIKeyKUBLIMNECVETKS-JPPWUZRISA-N
MW412.55 g/mol
LogP2.26
Rot. Bonds8

About methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid

methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid (PubChem CID 142185141) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Namemethoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid
PubChem CID142185141
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Namemethoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid
SMILESCC(C)C(S)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)O.COCc1ccccc1
InChIInChI=1S/C12H22N2O4S.C8H10O/c1-6(2)8(19)9(15)14-12(4,5)11(18)13-7(3)10(16)17;1-9-7-8-5-3-2-4-6-8/h6-8,19H,1-5H3,(H,13,18)(H,14,15)(H,16,17);2-6H,7H2,1H3/t7-,8?;/m0./s1
InChIKeyKUBLIMNECVETKS-JPPWUZRISA-N
XLogP2.26
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
(2S)-2-[(2-methoxy-2-phenylpropanoyl)amino]propanoic acid
CID 119238650
methoxymethylbenzene;methyl acetate
CID 54330728
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 23519207
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
benzyl N-[(2R)-1-[[(2R)-1-[[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45490426
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 100958411
2-[(2,2-dimethyl-5-phenylpentanoyl)amino]propanoic acid
CID 119225136

Frequently Asked Questions

What is the IUPAC name of methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid (CID 142185141) is methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid is CC(C)C(S)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)O.COCc1ccccc1.
What is the InChIKey of methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is KUBLIMNECVETKS-JPPWUZRISA-N. The full InChI is InChI=1S/C12H22N2O4S.C8H10O/c1-6(2)8(19)9(15)14-12(4,5)11(18)13-7(3)10(16)17;1-9-7-8-5-3-2-4-6-8/h6-8,19H,1-5H3,(H,13,18)(H,14,15)(H,16,17);2-6H,7H2,1H3/t7-,8?;/m0./s1.
What are the key properties of methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid?
methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 412.55 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethylbenzene;(2S)-2-[[2-methyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 142185141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).