methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate

C17H23BrN2O4 — CID 42644734

IUPACmethyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(N)CCO[C@@H]1c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrN2O4/c1-10(2)13(15(21)23-3)20-16(22)17(19)8-9-24-14(17)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9,19H2,1-3H3,(H,20,22)/t13-,14+,17-/m0/s1
InChIKeyBLMYSAFSIGXYOG-VBQJREDUSA-N
MW399.29 g/mol
LogP1.92
Rot. Bonds5

About methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 42644734) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate
PubChem CID42644734
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Namemethyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@]1(N)CCO[C@@H]1c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrN2O4/c1-10(2)13(15(21)23-3)20-16(22)17(19)8-9-24-14(17)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9,19H2,1-3H3,(H,20,22)/t13-,14+,17-/m0/s1
InChIKeyBLMYSAFSIGXYOG-VBQJREDUSA-N
XLogP1.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
CID 42645188
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate (CID 42644734) is methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@]1(N)CCO[C@@H]1c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is BLMYSAFSIGXYOG-VBQJREDUSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-10(2)13(15(21)23-3)20-16(22)17(19)8-9-24-14(17)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9,19H2,1-3H3,(H,20,22)/t13-,14+,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 399.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42644734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).