methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate

C17H24BrNO3S — CID 99795370

IUPACmethyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N[C@@](C)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H24BrNO3S/c1-12(2)17(3,13-5-7-14(18)8-6-13)19-15(20)9-10-23-11-16(21)22-4/h5-8,12H,9-11H2,1-4H3,(H,19,20)/t17-/m1/s1
InChIKeyGLGGZVWRQYZSKT-QGZVFWFLSA-N
MW402.35 g/mol
LogP3.73
Rot. Bonds8

About methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate (PubChem CID 99795370) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate
PubChem CID99795370
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Namemethyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N[C@@](C)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H24BrNO3S/c1-12(2)17(3,13-5-7-14(18)8-6-13)19-15(20)9-10-23-11-16(21)22-4/h5-8,12H,9-11H2,1-4H3,(H,19,20)/t17-/m1/s1
InChIKeyGLGGZVWRQYZSKT-QGZVFWFLSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119609120
2-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624155
2-[[(2S)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624154
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
(2R)-N-[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]oxolane-2-carboxamide
CID 99795374
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 18369006
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
CID 166317487
N-(1-amino-2,3-dimethylbutan-2-yl)-5-(4-bromophenoxy)pentanamide
CID 119605778

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate (CID 99795370) is methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N[C@@](C)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate?
The InChIKey is GLGGZVWRQYZSKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-12(2)17(3,13-5-7-14(18)8-6-13)19-15(20)9-10-23-11-16(21)22-4/h5-8,12H,9-11H2,1-4H3,(H,19,20)/t17-/m1/s1.
What are the key properties of methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate has a molecular weight of 402.35 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 99795370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).