methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

C20H23NO6S — CID 118705831

IUPACmethyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO6S/c1-11(2)9-14(20(25)27-4)21-15(22)10-28-19-17(24)13-8-6-5-7-12(13)16(23)18(19)26-3/h5-8,11,14H,9-10H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyBWWRVOJZHQSVLQ-AWEZNQCLSA-N
MW405.47 g/mol
LogP2.36
Rot. Bonds8

About methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 118705831) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID118705831
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namemethyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO6S/c1-11(2)9-14(20(25)27-4)21-15(22)10-28-19-17(24)13-8-6-5-7-12(13)16(23)18(19)26-3/h5-8,11,14H,9-10H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyBWWRVOJZHQSVLQ-AWEZNQCLSA-N
XLogP2.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8807548
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (CID 118705831) is methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is BWWRVOJZHQSVLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-11(2)9-14(20(25)27-4)21-15(22)10-28-19-17(24)13-8-6-5-7-12(13)16(23)18(19)26-3/h5-8,11,14H,9-10H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 405.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 118705831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).